methyl (3R,4R)-4-(propan-2-yl)pyrrolidine-3-carboxylate

• ChemBase ID: 76365
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1C[C@@H]([C@H](C1)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H]1CNC[C@@H]1C(C)C
• InChI: InChI=1S/C9H17NO2/c1-6(2)7-4-10-5-8(7)9(11)12-3/h6-8,10H,4-5H2,1-3H3/t7-,8+/m1/s1
• InChIKey: HDCVOOMNEULPRD-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,4R)-4-(propan-2-yl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3R,4R)-4-isopropylpyrrolidine-3-carboxylate
• Synonyms: (+/-)-trans-4-Isopropylpyrrolidine-3-carboxylic acid methyl ester; (+/-)-trans-Methyl 4-isopropylpyrrolidine-3-carboxylate

Database IDs

• PubChem SID: 162104369
• PubChem CID: 40425142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3974628
• LogD (pH = 7.4): -1.9384848
• Log P: 0.8340256
• Molar Refractivity: 46.7106 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant