2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid

C14H17N3O4 — CID 77022994

IUPAC2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C1CNC(C(=O)NCCc2ccccc2C(=O)O)CN1
InChIInChI=1S/C14H17N3O4/c18-12-8-16-11(7-17-12)13(19)15-6-5-9-3-1-2-4-10(9)14(20)21/h1-4,11,16H,5-8H2,(H,15,19)(H,17,18)(H,20,21)
InChIKeyJYOPMVWJZBMHMV-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.87
Rot. Bonds5

About 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid

2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 77022994) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID77022994
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid
SMILESO=C1CNC(C(=O)NCCc2ccccc2C(=O)O)CN1
InChIInChI=1S/C14H17N3O4/c18-12-8-16-11(7-17-12)13(19)15-6-5-9-3-1-2-4-10(9)14(20)21/h1-4,11,16H,5-8H2,(H,15,19)(H,17,18)(H,20,21)
InChIKeyJYOPMVWJZBMHMV-UHFFFAOYSA-N
XLogP-0.87
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methylphenyl)ethyl]-5-oxopiperazine-2-carboxamide
CID 107436261
5-oxo-N-(2-thiophen-3-ylethyl)piperazine-2-carboxamide
CID 107436034
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopiperazine-2-carboxamide
CID 107435917
N-[2-(4-methoxyphenyl)ethyl]-5-oxopiperazine-2-carboxamide
CID 107433442
N-(2-hydroxy-2-phenylethyl)-5-oxopiperazine-2-carboxamide
CID 74876403
N-[[2-(methoxymethyl)phenyl]methyl]-5-oxopiperazine-2-carboxamide
CID 107434801
5-oxo-N-(2-pyrrol-1-ylethyl)piperazine-2-carboxamide
CID 106390933
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxopiperazine-2-carboxamide
CID 107436502
2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethyl]benzoic acid
CID 107000422
N-(6-hydroxyhexyl)-5-oxopiperazine-2-carboxamide
CID 107842610
N-(2,6-diethylphenyl)-5-oxopiperazine-2-carboxamide
CID 107433398
2-[[(5-oxopiperazine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 107437307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid (CID 77022994) is 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid is O=C1CNC(C(=O)NCCc2ccccc2C(=O)O)CN1.
What is the InChIKey of 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is JYOPMVWJZBMHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-12-8-16-11(7-17-12)13(19)15-6-5-9-3-1-2-4-10(9)14(20)21/h1-4,11,16H,5-8H2,(H,15,19)(H,17,18)(H,20,21).
What are the key properties of 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid?
2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of -0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 77022994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).