tert-butyl N-[4-(4-methylphenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 52621
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C1NCC(C1NC(=O)OC(C)(C)C)c1ccc(cc1)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CNCC1c1ccc(cc1)C
• InChI: InChI=1S/C16H24N2O2/c1-11-5-7-12(8-6-11)13-9-17-10-14(13)18-15(19)20-16(2,3)4/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)
• InChIKey: KDBWMCGWFKBCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(4-methylphenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(4-methylphenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-Butyl 4-p-tolylpyrrolidin-3-ylcarbamate; 4-(4-Methylphenyl)pyrrolidin-3-ylcarbamic acid tert-butyl ester; 3-Amino-4-(4-methylphenyl)pyrrolidine, 3-BOC protected

Database IDs

• CAS Number: 1022605-11-3
• MDL Number: MFCD05662446
• PubChem SID: 162057384
• PubChem CID: 3549911

CALCULATED PROPERTIES

• Acid pKa: 14.731047
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6462971
• LogD (pH = 7.4): -0.012269605
• Log P: 2.5769858
• Molar Refractivity: 79.6354 cm^3
• Polarizability: 31.36286 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%