2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid

C15H27N3O3 — CID 62309888

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C15H27N3O3/c1-13(15(20)21)17-10-8-16(9-11-17)12-14(19)18-6-4-2-3-5-7-18/h13H,2-12H2,1H3,(H,20,21)
InChIKeyBMNKHNXXXKZKCX-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.48
Rot. Bonds4

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid (PubChem CID 62309888) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
PubChem CID62309888
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C15H27N3O3/c1-13(15(20)21)17-10-8-16(9-11-17)12-14(19)18-6-4-2-3-5-7-18/h13H,2-12H2,1H3,(H,20,21)
InChIKeyBMNKHNXXXKZKCX-UHFFFAOYSA-N
XLogP0.48
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62310681
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62312460
N-cyclohexyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 55461906
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 78808588
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30738137
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)propanamide
CID 30741193
2-[4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperazin-1-yl]propanoic acid
CID 62312465
2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid
CID 156732078
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
2-[4-(2-bromoprop-2-enyl)piperazin-1-yl]propanoic acid
CID 62310293
N-(2-acetylphenyl)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 78818972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid (CID 62309888) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid?
The InChIKey is BMNKHNXXXKZKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-13(15(20)21)17-10-8-16(9-11-17)12-14(19)18-6-4-2-3-5-7-18/h13H,2-12H2,1H3,(H,20,21).
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62309888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).