-
Name
(R)-tert-butyl 3-formylpyrrolidine-1-carboxylate
- EINECS
- CAS No. 191347-94-1
- Article Data13
- CAS DataBase
- Density 1.148 g/cm3
- Solubility
- Melting Point
- Formula C10H17NO3
- Boiling Point 276.3 °C at 760 mmHg
- Molecular Weight 199.25
- Flash Point 120.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms (R)-tert-Butyl 3-formylpyrrolidine-1-carboxylate;
- PSA 46.61000
- LogP 1.38020
(3R)-3-Formyl-1-pyrrolidinecarboxylic acid tert-butyl ester Specification
The systematic name of (3R)-3-Formyl-1-pyrrolidinecarboxylic acid tert-butyl ester is tert-Butyl (3R)-3-formylpyrrolidine-1-carboxylate. With the CAS registry number 191347-94-1, it is also named as (R)-tert-Butyl 3-formylpyrrolidine-1-carboxylate. In addition, its molecular formula is C10H17NO3 and its molecular weight is 199.25.
The other characteristics of (3R)-3-Formyl-1-pyrrolidinecarboxylic acid tert-butyl ester can be summarized as: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.32; (6)ACD/BCF (pH 7.4): 2.32; (7)ACD/KOC (pH 5.5): 63.63; (8)ACD/KOC (pH 7.4): 63.63; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 53.43 cm3; (15)Molar Volume: 173.5 cm3; (16)Polarizability: 21.18×10-24cm3; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.148 g/cm3; (19)Flash Point: 120.9 °C; (20)Enthalpy of Vaporization: 51.48 kJ/mol; (21)Boiling Point: 276.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00483 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)(C)C)N1C[C@H](C=O)CC1
(2)InChI:InChI=1/C10H17NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h7-8H,4-6H2,1-3H3/t8-/m1/s1
(3)InChIKey:DWLADVOODHZCFV-MRVPVSSYBT
(4)Std. InChI:InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h7-8H,4-6H2,1-3H3/t8-/m1/s1
(5)Std. InChIKey:DWLADVOODHZCFV-MRVPVSSYSA-N
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