tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate

• ChemBase ID: 270630
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N(CC1CNCC1)C)OC(C)(C)C
• Canonical SMILES: O=C(N(CC1CNCC1)C)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13(4)8-9-5-6-12-7-9/h9,12H,5-8H2,1-4H3
• InChIKey: ICTZUPNLSITARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate; tert-butyl N-methyl-N-[(pyrrolidin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate
• Synonyms: tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate; tert-Butyl Methyl(pyrrolidin-3-ylMethyl)carbaMate

Database IDs

• CAS Number: 802983-66-0
• MDL Number: MFCD08061960
• PubChem SID: 164326540
• PubChem CID: 50988964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4486847
• LogD (pH = 7.4): -2.3341103
• Log P: 0.79166156
• Molar Refractivity: 59.9631 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%; 98%