ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate

C31H34N2O5 — CID 93291351

IUPACethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)c3cccc(OC)c3)cc2)C1
InChIInChI=1S/C31H34N2O5/c1-3-38-31(36)26-12-8-18-32(22-26)29(34)19-23-14-16-27(17-15-23)33(21-24-9-5-4-6-10-24)30(35)25-11-7-13-28(20-25)37-2/h4-7,9-11,13-17,20,26H,3,8,12,18-19,21-22H2,1-2H3/t26-/m0/s1
InChIKeyHQACLSDALDAPFY-SANMLTNESA-N
MW514.62 g/mol
LogP4.89
Rot. Bonds9

About ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate (PubChem CID 93291351) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
PubChem CID93291351
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Nameethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)c3cccc(OC)c3)cc2)C1
InChIInChI=1S/C31H34N2O5/c1-3-38-31(36)26-12-8-18-32(22-26)29(34)19-23-14-16-27(17-15-23)33(21-24-9-5-4-6-10-24)30(35)25-11-7-13-28(20-25)37-2/h4-7,9-11,13-17,20,26H,3,8,12,18-19,21-22H2,1-2H3/t26-/m0/s1
InChIKeyHQACLSDALDAPFY-SANMLTNESA-N
XLogP4.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 42859539
ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329378
ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46046771
ethyl 1-[2-[4-[benzyl-(2-methoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 42852925
ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329466
ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329381
ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93291348
ethyl 1-[2-[4-[(2-methoxyacetyl)-[(3-methylphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46046884
ethyl 1-[2-[3-[(2-methoxyacetyl)-[(4-methylphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46057071
ethyl 1-[2-[4-[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]phenyl]acetyl]piperidine-4-carboxylate
CID 46046679
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
N-benzyl-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-3-methoxybenzamide
CID 46052545

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate (CID 93291351) is ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)c3cccc(OC)c3)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The InChIKey is HQACLSDALDAPFY-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N2O5/c1-3-38-31(36)26-12-8-18-32(22-26)29(34)19-23-14-16-27(17-15-23)33(21-24-9-5-4-6-10-24)30(35)25-11-7-13-28(20-25)37-2/h4-7,9-11,13-17,20,26H,3,8,12,18-19,21-22H2,1-2H3/t26-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 93291351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).