tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase ID: 242857
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: C(=O)(N1C(C(=O)NCC2CNCCC2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(C1CCCN1C(=O)OC(C)(C)C)NCC1CCCNC1
• InChI: InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-9-5-7-13(19)14(20)18-11-12-6-4-8-17-10-12/h12-13,17H,4-11H2,1-3H3,(H,18,20)
• InChIKey: GUSGLHDTRSXMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 2-[(piperidin-3-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD22628353
• PubChem SID: 164298767
• PubChem CID: 71757097

CALCULATED PROPERTIES

• Acid pKa: 15.647382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4792035
• LogD (pH = 7.4): -1.934539
• Log P: 0.74870074
• Molar Refractivity: 84.6539 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.63

Product Information

• Purity: 95%