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

• ChemBase ID: 16218
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C1(CN(CC1)Cc1ccccc1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)18-11-15-9-10-19(13-15)12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,18,20)
• InChIKey: MHRKPCRXBAHJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1-benzylpyrrolidin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1-benzylpyrrolidin-3-yl)methyl]carbamate
• Synonyms: (1-Benzyl-pyrrolidin-3-ylmethyl)-carbamic acid tert-butyl ester; (1-Benzyl-pyrrolidin-3-ylmethyl)-carbamic acid tert-butyl ester; (1-Benzyl-pyrrolidin-3-ylmethyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 155497-10-2
• MDL Number: MFCD04039855
• PubChem SID: 160979525
• PubChem CID: 5108694

CALCULATED PROPERTIES

• Acid pKa: 15.762502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51452065
• LogD (pH = 7.4): 1.0887494
• Log P: 2.6755066
• Molar Refractivity: 84.9737 cm^3
• Polarizability: 33.282623 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56.8-56.9°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C17H26N2O2

DETAILS

Sigma Aldrich - ADE000015

Other Notes
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