1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 59958
• Molecular Formular: C16H26N2O5
• Molecular Mass: 326.38804
• Monoisotopic Mass: 326.18417194
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)O)CC2)CCC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H26N2O5/c1-16(2,3)23-15(22)18-8-4-5-12(18)13(19)17-9-6-11(7-10-17)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1
• InChIKey: RDAQBVAZAMAEFV-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 1-[1-(tert-Butoxycarbonyl)-L-prolyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04025840
• PubChem SID: 162064721
• PubChem CID: 947573

CALCULATED PROPERTIES

• Acid pKa: 4.1171374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.497826
• LogD (pH = 7.4): -2.1885161
• Log P: 0.89957184
• Molar Refractivity: 83.0569 cm^3
• Polarizability: 32.4702 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false