ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate

C29H32N2O6 — CID 93329466

About ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate (PubChem CID 93329466) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
• PubChem CID: 93329466
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccc(OC)cc3)C(=O)c3ccco3)cc2)C1
• InChI: InChI=1S/C29H32N2O6/c1-3-36-29(34)23-6-4-16-30(20-23)27(32)18-21-8-12-24(13-9-21)31(28(33)26-7-5-17-37-26)19-22-10-14-25(35-2)15-11-22/h5,7-15,17,23H,3-4,6,16,18-20H2,1-2H3/t23-/m0/s1
• InChIKey: YRIKALCXXFXCAZ-QHCPKHFHSA-N
• XLogP: 4.48
• TPSA: 89.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate (CID 93329466) is ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccc(OC)cc3)C(=O)c3ccco3)cc2)C1.

What is the InChIKey of ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate?

The InChIKey is YRIKALCXXFXCAZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-3-36-29(34)23-6-4-16-30(20-23)27(32)18-21-8-12-24(13-9-21)31(28(33)26-7-5-17-37-26)19-22-10-14-25(35-2)15-11-22/h5,7-15,17,23H,3-4,6,16,18-20H2,1-2H3/t23-/m0/s1.

What are the key properties of ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate?

ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 93329466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).