tert-butyl N-[(3S)-pyrrolidin-3-ylmethyl]carbamate

• ChemBase ID: 65090
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: [C@@H]1(CCNC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CNCC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-8-4-5-11-6-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
• InChIKey: WIEJVMZWPIUWHO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-pyrrolidin-3-ylmethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-pyrrolidin-3-ylmethyl]carbamate
• Synonyms: (S)-Pyrrolidin-3-ylmethyl-carbamic acid tert-butyl ester; tert-butyl (3S)-pyrrolidin-3-ylmethylcarbamate; (S)-3-N-Boc-Aminomethylpyrrolidine

Database IDs

• CAS Number: 173340-26-6
• MDL Number: MFCD06796616
• PubChem SID: 162030829
• PubChem CID: 1519426

CALCULATED PROPERTIES

• Acid pKa: 15.793067
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6723623
• LogD (pH = 7.4): -2.5578773
• Log P: 0.56798553
• Molar Refractivity: 55.0664 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.751

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%