1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxypent-3-ynoate

• ChemBase ID: 126393
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: CN1CCC(CC1)OC(=O)C(O)(C#CC)C1CCCC1
• Canonical SMILES: CC#CC(C(=O)OC1CCN(CC1)C)(C1CCCC1)O
• InChI: InChI=1S/C16H25NO3/c1-3-10-16(19,13-6-4-5-7-13)15(18)20-14-8-11-17(2)12-9-14/h13-14,19H,4-9,11-12H2,1-2H3
• InChIKey: GKCPDYHGDHCIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxypent-3-ynoate
• IUPAC Traditional name: 1-methylpiperidin-4-yl 2-cyclopentyl-2-hydroxypent-3-ynoate
• Synonyms: CAR-302,196

Database IDs

• CAS Number: 53034-67-6
• PubChem SID: 162220727
• PubChem CID: 198289
• Chemspider ID: 171624
• Wikipedia Title: CAR-302,196

CALCULATED PROPERTIES

• Acid pKa: 10.686307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8812737
• LogD (pH = 7.4): 0.81946445
• Log P: 2.0501895
• Molar Refractivity: 78.5011 cm^3
• Polarizability: 30.558998 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true