tert-butyl N-({4-[(3S,4R)-4-carbamoylpyrrolidin-3-yl]phenyl}methyl)carbamate

• ChemBase ID: 62280
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: [C@@H]1(C(=O)N)[C@@H](c2ccc(CNC(=O)OC(C)(C)C)cc2)CNC1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)[C@H]1CNC[C@@H]1C(=O)N
• InChI: InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-8-11-4-6-12(7-5-11)13-9-19-10-14(13)15(18)21/h4-7,13-14,19H,8-10H2,1-3H3,(H2,18,21)(H,20,22)/t13-,14+/m1/s1
• InChIKey: PQMQHBXUGUFCHF-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({4-[(3S,4R)-4-carbamoylpyrrolidin-3-yl]phenyl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({4-[(3S,4R)-4-carbamoylpyrrolidin-3-yl]phenyl}methyl)carbamate
• Synonyms: [4-((3S,4R)-4-Carbamoyl-pyrrolidin-3-yl)-benzyl]-carbamic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605887
• PubChem SID: 162028019
• PubChem CID: 66509382

CALCULATED PROPERTIES

• Acid pKa: 14.634922
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3263664
• LogD (pH = 7.4): -1.775979
• Log P: 0.901271
• Molar Refractivity: 88.0555 cm^3
• Polarizability: 34.493004 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false