6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid

C12H16N2O3 — CID 116837796

IUPAC6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(=O)N(CCc2cc[nH]c2)C1
InChIInChI=1S/C12H16N2O3/c15-11-2-1-10(12(16)17)8-14(11)6-4-9-3-5-13-7-9/h3,5,7,10,13H,1-2,4,6,8H2,(H,16,17)
InChIKeyQMNJLKNCELUSQD-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.88
Rot. Bonds4

About 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid

6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid (PubChem CID 116837796) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid
PubChem CID116837796
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCC(=O)N(CCc2cc[nH]c2)C1
InChIInChI=1S/C12H16N2O3/c15-11-2-1-10(12(16)17)8-14(11)6-4-9-3-5-13-7-9/h3,5,7,10,13H,1-2,4,6,8H2,(H,16,17)
InChIKeyQMNJLKNCELUSQD-UHFFFAOYSA-N
XLogP0.88
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 62302897
6-oxo-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 114333959
1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709391
6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 62230465
S-[5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706065
1-(4-amino-4-oxobutyl)-6-oxopiperidine-3-carboxylic acid
CID 62301232
6-oxo-1-tetradecylpiperidine-3-carboxylic acid
CID 123215271
1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid
CID 82476458
1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 55049168
1-(cyclopropylmethyl)-6-oxopiperidine-3-carboxylic acid
CID 62303211
1-[4-(1H-pyrrol-3-yl)butanoyl]piperidine-3-carboxylic acid
CID 82486332
5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714899

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid (CID 116837796) is 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid is O=C(O)C1CCC(=O)N(CCc2cc[nH]c2)C1.
What is the InChIKey of 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid?
The InChIKey is QMNJLKNCELUSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-11-2-1-10(12(16)17)8-14(11)6-4-9-3-5-13-7-9/h3,5,7,10,13H,1-2,4,6,8H2,(H,16,17).
What are the key properties of 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid?
6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 116837796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).