-
Name
(1S-4R)-4-[[(1,1-diMethylethoxy)carbonyl]aMino]- 2-Cyclopentene-1-carboxylic acid Methyl ester
- EINECS 1308068-626-2
- CAS No. 229613-93-8
- Article Data8
- CAS DataBase
- Density 1.227 g/cm3
- Solubility
- Melting Point
- Formula C18H30N2O5
- Boiling Point
- Molecular Weight 354.44
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms (3ar,4r,6s,6as)-methyl 4-(tert-butoxycarbonylamino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate
- PSA 89.71000
- LogP 2.51980
Methyl (3aR,4R,6S,6aS)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(3-pentanyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate Specification
The Methyl (3aR,4R,6S,6aS)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(3-pentanyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate, with the CAS registry number 229613-93-8, is also known as 4H-Cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, methyl ester, (3aR,4R,6S,6aS)-. This chemical's molecular formula is C18H30N2O5 and molecular weight is 354.44. What's more, its systematic name is Methyl (3aR,4R,6S,6aS)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(3-pentanyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate.
Physical properties of Methyl (3aR,4R,6S,6aS)-4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(3-pentanyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate are: (1)ACD/LogP: 4.1; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.10; (4)ACD/LogD (pH 7.4): 4.10; (5)ACD/BCF (pH 5.5): 768.95; (6)ACD/BCF (pH 7.4): 768.90; (7)ACD/KOC (pH 5.5): 4048.79; (8)ACD/KOC (pH 7.4): 4048.54; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 86.22 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 91.804 cm3; (15)Molar Volume: 288.91 cm3; (16)Polarizability: 36.394×10-24cm3; (17)Surface Tension: 38.1 dyne/cm; (18)Density: 1.227 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H]1C[C@H](C(=O)OC)[C@H]2O\N=C(\C(CC)CC)[C@@H]12
(2)Std. InChI: InChI=1S/C18H30N2O5/c1-7-10(8-2)14-13-12(19-17(22)24-18(3,4)5)9-11(16(21)23-6)15(13)25-20-14/h10-13,15H,7-9H2,1-6H3,(H,19,22)/t11-,12+,13+,15+/m0/s1
(3)Std. InChIKey: WYUYCGDXMIJIAZ-KYEXWDHISA-N
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