tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]carbamate

• ChemBase ID: 144496
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(C1)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-9-10-18(12-14)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,17,19)/t14-/m0/s1
• InChIKey: PHOIDJGLYWEUEK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-1-benzylpyrrolidin-3-yl]carbamate
• Synonyms: (S)-(-)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine; (S)-(-)-1-Benzyl-3-(Boc-amino)pyrrolidine; (S)-(-)-1-BENZYL-3-(BOC-AMINO)PYRROLIDINE; (S)-(-)-1-苄基-3-(叔丁氧羰基氨基)吡咯烷; (S)-(-)-1-苄基-3-(Boc-氨基)吡咯烷

Database IDs

• CAS Number: 131852-53-4
• MDL Number: MFCD06762908
• PubChem SID: 24883724; 162238710
• PubChem CID: 10850083

CALCULATED PROPERTIES

• Acid pKa: 14.857453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.009791734
• LogD (pH = 7.4): 1.7626188
• Log P: 2.5579581
• Molar Refractivity: 79.9901 cm^3
• Polarizability: 31.439487 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.)
• Optical Rotation: [α]20/D -6°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C16H24N2O2

DETAILS

Sigma Aldrich - 649988

Packaging
1 g in glass bottle