3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid

C12H23N3O3 — CID 61188640

IUPAC3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)NC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-10(2)13-12(18)15-8-6-14(7-9-15)5-4-11(16)17/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyHQXWPXNAYMRFSU-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.59
Rot. Bonds5

About 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid

3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid (PubChem CID 61188640) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
PubChem CID61188640
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
SMILESCCC(C)NC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-3-10(2)13-12(18)15-8-6-14(7-9-15)5-4-11(16)17/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyHQXWPXNAYMRFSU-UHFFFAOYSA-N
XLogP0.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(butan-2-ylcarbamoyl)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

3-[4-(pentan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61182383
3-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 43522243
3-[4-(3-methylbutan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61185961
3-[4-(2-methylbutylcarbamoyl)piperazin-1-yl]propanoic acid
CID 62691648
3-[4-(methylcarbamoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 138985460
N-butan-2-ylpyrrolidine-1-carboxamide
CID 17217776
2-[(4-propylpiperazine-1-carbonyl)amino]propanoic acid
CID 61188565
N-propan-2-yl-4-propylpiperazine-1-carboxamide
CID 17185062
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
CID 62104961
N-[(2S)-1-methoxypropan-2-yl]-4-propylpiperazine-1-carboxamide
CID 97098734
N-[(2R)-butan-2-yl]-4-formylpiperazine-1-carboxamide
CID 51386955
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61202561

Frequently Asked Questions

What is the IUPAC name of 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid (CID 61188640) is 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid is CCC(C)NC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is HQXWPXNAYMRFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-10(2)13-12(18)15-8-6-14(7-9-15)5-4-11(16)17/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid?
3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61188640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).