1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid

C17H18N2O3 — CID 119164521

IUPAC1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C17H18N2O3/c20-16(19-11-2-1-8-15(19)17(21)22)13-6-5-7-14(12-13)18-9-3-4-10-18/h3-7,9-10,12,15H,1-2,8,11H2,(H,21,22)
InChIKeyMQNZTHJURUGDDN-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.56
Rot. Bonds3

About 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid

1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid (PubChem CID 119164521) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid
PubChem CID119164521
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C17H18N2O3/c20-16(19-11-2-1-8-15(19)17(21)22)13-6-5-7-14(12-13)18-9-3-4-10-18/h3-7,9-10,12,15H,1-2,8,11H2,(H,21,22)
InChIKeyMQNZTHJURUGDDN-UHFFFAOYSA-N
XLogP2.56
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2R)-1-(4-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 51663819
(2S)-N-cyclohexyl-1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-2-carboxamide
CID 110305765
(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 99713728
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
(2R)-1-(3-carbamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78922123
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63031103
(2R)-1-[3-(trifluoromethoxy)benzoyl]piperidine-2-carboxylic acid
CID 120537427
1-(1-methyl-2-oxopyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 43356068

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid (CID 119164521) is 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid?
The InChIKey is MQNZTHJURUGDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16(19-11-2-1-8-15(19)17(21)22)13-6-5-7-14(12-13)18-9-3-4-10-18/h3-7,9-10,12,15H,1-2,8,11H2,(H,21,22).
What are the key properties of 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid?
1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrol-1-ylbenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 119164521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).