4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid

C17H18N2O3 — CID 72842345

IUPAC4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)c3ccc[nH]3)C2)cc1
InChIInChI=1S/C17H18N2O3/c20-16(15-4-1-9-18-15)19-10-2-3-14(11-19)12-5-7-13(8-6-12)17(21)22/h1,4-9,14,18H,2-3,10-11H2,(H,21,22)
InChIKeyCETDJITXEOPBSB-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.73
Rot. Bonds3

About 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid

4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72842345) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72842345
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)c3ccc[nH]3)C2)cc1
InChIInChI=1S/C17H18N2O3/c20-16(15-4-1-9-18-15)19-10-2-3-14(11-19)12-5-7-13(8-6-12)17(21)22/h1,4-9,14,18H,2-3,10-11H2,(H,21,22)
InChIKeyCETDJITXEOPBSB-UHFFFAOYSA-N
XLogP2.73
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
Pyrrolopyridine, 31
CID 16720315
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
ER-34617
CID 9907650
3-(4-(2-Hydroxypropan-2-yl)phenyl)-6-methylpyrrolo[1,2-a]pyrazin-1(2H)-one
CID 71765184
4-(Pyridine-2-amido)benzoic acid
CID 16770258
2-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
CID 24741306
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-1H-pyrrol-3-yl]-benzoic acid
CID 10643199
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid (CID 72842345) is 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCCN(C(=O)c3ccc[nH]3)C2)cc1.
What is the InChIKey of 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is CETDJITXEOPBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16(15-4-1-9-18-15)19-10-2-3-14(11-19)12-5-7-13(8-6-12)17(21)22/h1,4-9,14,18H,2-3,10-11H2,(H,21,22).
What are the key properties of 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid?
4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72842345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).