tert-butyl 3-carbamoylpyrrolidine-1-carboxylate

• ChemBase ID: 16223
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1CN(CC1C(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=O)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-5-4-7(6-12)8(11)13/h7H,4-6H2,1-3H3,(H2,11,13)
• InChIKey: NHDGOVOBEZPXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-carbamoylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-carbamoylpyrrolidine-1-carboxylate
• Synonyms: 3-Carbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester; tert-Butyl 3-(aminocarbonyl)pyrrolidine-1-carboxylate; 1-Boc-pyrrolidine-3-carboxamide; 3-Carbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester; 1-Boc-3-Carbamoylpyrrolidine; 3-AMINOCARBONYL-1-BOC-PYRROLIDINE; 1-Boc-吡咯烷-3-甲酰胺

Database IDs

• CAS Number: 122684-34-8
• MDL Number: MFCD04116210
• PubChem SID: 160979530
• PubChem CID: 4571096

CALCULATED PROPERTIES

• Acid pKa: 16.288042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0678214
• LogD (pH = 7.4): 0.06782141
• Log P: 0.06782141
• Molar Refractivity: 55.1376 cm^3
• Polarizability: 21.589672 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C10H18N2O3

DETAILS

Sigma Aldrich - ADE000051

Other Notes
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