tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 63311
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C[C@H](CN)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7,11H2,1-3H3/t8-/m0/s1
• InChIKey: OGCCBDIYOAFOGK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-3-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; (S)-3-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; tert-Butyl (S)-3-(aminomethyl)-1-pyrrolidinecarboxylate; (S)-3-(Aminomethyl)-1-Boc-pyrrolidine; tert-butyl (3S)-3-(aminomethyl)pyrrolidine-1-carboxylate; (S)-1-Boc-3-(Aminomethyl)pyrrolidine

Database IDs

• CAS Number: 199175-10-5; 199174-29-3
• MDL Number: MFCD02179397
• PubChem SID: 162029050
• PubChem CID: 1514454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6501505
• LogD (pH = 7.4): -1.9358399
• Log P: 0.35908118
• Molar Refractivity: 55.1885 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.941

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; ≥95.0% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C10H20N2O2