ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate

C24H29FN2O4 — CID 95112176

About ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 95112176) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate
• PubChem CID: 95112176
• Molecular Formula: C24H29FN2O4
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21
• IUPAC Name: ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2c(C)oc3c2CN(Cc2cccc(F)c2)CC3)C1
• InChI: InChI=1S/C24H29FN2O4/c1-3-30-24(29)18-7-5-10-27(14-18)23(28)22-16(2)31-21-9-11-26(15-20(21)22)13-17-6-4-8-19(25)12-17/h4,6,8,12,18H,3,5,7,9-11,13-15H2,1-2H3/t18-/m0/s1
• InChIKey: ZMFSLINDQWNWJS-SFHVURJKSA-N
• XLogP: 3.70
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate (CID 95112176) is ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2c(C)oc3c2CN(Cc2cccc(F)c2)CC3)C1.

What is the InChIKey of ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate?

The InChIKey is ZMFSLINDQWNWJS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-3-30-24(29)18-7-5-10-27(14-18)23(28)22-16(2)31-21-9-11-26(15-20(21)22)13-17-6-4-8-19(25)12-17/h4,6,8,12,18H,3,5,7,9-11,13-15H2,1-2H3/t18-/m0/s1.

What are the key properties of ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate?

ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[5-[(3-fluorophenyl)methyl]-2-methyl-6,7-dihydro-4H-furo[3,2-c]pyridine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 95112176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).