ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate

C32H36N2O5 — CID 93291348

About ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate (PubChem CID 93291348) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
• PubChem CID: 93291348
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3OC)C(=O)c3ccc(C)cc3)cc2)C1
• InChI: InChI=1S/C32H36N2O5/c1-4-39-32(37)27-9-7-19-33(21-27)30(35)20-24-13-17-28(18-14-24)34(22-26-8-5-6-10-29(26)38-3)31(36)25-15-11-23(2)12-16-25/h5-6,8,10-18,27H,4,7,9,19-22H2,1-3H3/t27-/m1/s1
• InChIKey: YIKVELANRCKXAE-HHHXNRCGSA-N
• XLogP: 5.19
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate (CID 93291348) is ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3OC)C(=O)c3ccc(C)cc3)cc2)C1.

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

The InChIKey is YIKVELANRCKXAE-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-4-39-32(37)27-9-7-19-33(21-27)30(35)20-24-13-17-28(18-14-24)34(22-26-8-5-6-10-29(26)38-3)31(36)25-15-11-23(2)12-16-25/h5-6,8,10-18,27H,4,7,9,19-22H2,1-3H3/t27-/m1/s1.

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

ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 93291348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).