2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid

C23H26N2O5 — CID 94083629

IUPAC2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2C(=O)O)C1
InChIInChI=1S/C23H26N2O5/c1-3-30-23(29)17-5-4-12-25(14-17)20-11-10-18(13-19(20)22(27)28)24-21(26)16-8-6-15(2)7-9-16/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,24,26)(H,27,28)/t17-/m0/s1
InChIKeyXSNUXUCEPVTWCW-KRWDZBQOSA-N
MW410.47 g/mol
LogP3.73
Rot. Bonds6

About 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid

2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid (PubChem CID 94083629) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
PubChem CID94083629
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2C(=O)O)C1
InChIInChI=1S/C23H26N2O5/c1-3-30-23(29)17-5-4-12-25(14-17)20-11-10-18(13-19(20)22(27)28)24-21(26)16-8-6-15(2)7-9-16/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,24,26)(H,27,28)/t17-/m0/s1
InChIKeyXSNUXUCEPVTWCW-KRWDZBQOSA-N
XLogP3.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
6-[(4-chlorobenzoyl)amino]-2-(3-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 46326846
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054136
5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887909

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid (CID 94083629) is 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid is CCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2C(=O)O)C1.
What is the InChIKey of 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid?
The InChIKey is XSNUXUCEPVTWCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-30-23(29)17-5-4-12-25(14-17)20-11-10-18(13-19(20)22(27)28)24-21(26)16-8-6-15(2)7-9-16/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,24,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid?
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 94083629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).