5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4,5,6-hexahydropentalene-2-carboxylic acid

• ChemBase ID: 280899
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: C12=C(CC(C(=O)O)C1)CC(NC(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2=C(C1)CC(C2)C(=O)O
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11-6-8-4-10(12(16)17)5-9(8)7-11/h10-11H,4-7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: LGULTVZOUWQSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}-1,2,3,4,5,6-hexahydropentalene-2-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]-1,2,3,4,5,6-hexahydropentalene-2-carboxylic acid
• Synonyms: 5-[(tert-butoxycarbonyl)amino]-1,2,3,4,5,6-hexahydropentalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09971760
• PubChem SID: 180666430
• PubChem CID: 25324801

CALCULATED PROPERTIES

• Acid pKa: 4.0543423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.092344984
• LogD (pH = 7.4): -1.5773474
• Log P: 1.5497285
• Molar Refractivity: 69.9243 cm^3
• Polarizability: 27.27973 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%