5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid

C17H22N2O5 — CID 94083645

IUPAC5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(C)=O)cc2C(=O)O)C1
InChIInChI=1S/C17H22N2O5/c1-3-24-17(23)12-5-4-8-19(10-12)15-7-6-13(18-11(2)20)9-14(15)16(21)22/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyIXWPGEOSOVSPGS-LBPRGKRZSA-N
MW334.37 g/mol
LogP2.12
Rot. Bonds5

About 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid

5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (PubChem CID 94083645) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
PubChem CID94083645
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(C)=O)cc2C(=O)O)C1
InChIInChI=1S/C17H22N2O5/c1-3-24-17(23)12-5-4-8-19(10-12)15-7-6-13(18-11(2)20)9-14(15)16(21)22/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,20)(H,21,22)/t12-/m0/s1
InChIKeyIXWPGEOSOVSPGS-LBPRGKRZSA-N
XLogP2.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.12
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

2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887912
5-[(3,4-dimethoxyphenyl)sulfonylamino]-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887909
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866678
5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887916
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-fluorobenzoyl)amino]pyridine-3-carboxylic acid
CID 95075646
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 53052820
ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 99729573
ethyl 1-[4-(cyclopropanecarbonylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110458
6-[(4-chlorobenzoyl)amino]-2-(3-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 46326846

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The IUPAC name of 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid (CID 94083645) is 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is CCOC(=O)[C@H]1CCCN(c2ccc(NC(C)=O)cc2C(=O)O)C1.
What is the InChIKey of 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
The InChIKey is IXWPGEOSOVSPGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-24-17(23)12-5-4-8-19(10-12)15-7-6-13(18-11(2)20)9-14(15)16(21)22/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,18,20)(H,21,22)/t12-/m0/s1.
What are the key properties of 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid?
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 94083645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).