1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid

C13H14BrNO3 — CID 116837745

IUPAC1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(Br)c2)C(=O)C1
InChIInChI=1S/C13H14BrNO3/c14-11-3-1-2-9(6-11)8-15-5-4-10(13(17)18)7-12(15)16/h1-3,6,10H,4-5,7-8H2,(H,17,18)
InChIKeyMDMUUNHJCJGOPJ-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.27
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid

1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid (PubChem CID 116837745) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
PubChem CID116837745
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(Br)c2)C(=O)C1
InChIInChI=1S/C13H14BrNO3/c14-11-3-1-2-9(6-11)8-15-5-4-10(13(17)18)7-12(15)16/h1-3,6,10H,4-5,7-8H2,(H,17,18)
InChIKeyMDMUUNHJCJGOPJ-UHFFFAOYSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile
CID 116838048
4-(4-benzylpiperidine-1-carbonyl)-1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 46109656
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017811
(3R)-1-[(3-bromophenyl)methyl]-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 93017809
(3R)-1-[(3-bromophenyl)methyl]-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017753
1-[(3-bromophenyl)methyl]-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46109647
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009633
ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46109661

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid (CID 116837745) is 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2cccc(Br)c2)C(=O)C1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid?
The InChIKey is MDMUUNHJCJGOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-11-3-1-2-9(6-11)8-15-5-4-10(13(17)18)7-12(15)16/h1-3,6,10H,4-5,7-8H2,(H,17,18).
What are the key properties of 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid?
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid is sourced from PubChem (CID 116837745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).