3-(4-formylpiperazin-1-yl)butanoic acid

C9H16N2O3 — CID 82112365

IUPAC3-(4-formylpiperazin-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCN(C=O)CC1
InChIInChI=1S/C9H16N2O3/c1-8(6-9(13)14)11-4-2-10(7-12)3-5-11/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyPBPOMEVQHXVHNS-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.38
Rot. Bonds4

About 3-(4-formylpiperazin-1-yl)butanoic acid

3-(4-formylpiperazin-1-yl)butanoic acid (PubChem CID 82112365) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)butanoic acid
PubChem CID82112365
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-(4-formylpiperazin-1-yl)butanoic acid
SMILESCC(CC(=O)O)N1CCN(C=O)CC1
InChIInChI=1S/C9H16N2O3/c1-8(6-9(13)14)11-4-2-10(7-12)3-5-11/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyPBPOMEVQHXVHNS-UHFFFAOYSA-N
XLogP-0.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylpiperazin-1-yl)propanoic Acid
CID 2050699
1,4-Dimethyl-2-piperazineacetic acid
CID 3146197
3-[4-(2,2,2-Trifluoroacetyl)piperazin-1-yl]butanoic acid
CID 165938915
3-(4-Isopropylpiperazin-1-yl)-3-oxopropanoic acid
CID 2050713
3-(4-propan-2-ylpiperazin-1-yl)propanoic Acid
CID 4738738
3-(4-Butan-2-ylpiperazin-1-yl)propanoic acid
CID 4739561
2-[(2R)-1,4-dimethylpiperazin-2-yl]acetic acid
CID 7446868
3-(4-Formylpiperazin-1-yl)propanoic acid
CID 22337289
3-[4-(1-Carboxypropan-2-yl)piperazin-1-yl]butanoic acid
CID 22348639
2-[(2S)-1,4-dimethylpiperazin-2-yl]acetic acid
CID 28305661
3-[Formyl(propan-2-yl)amino]butanoic acid
CID 54302415
3-[Ethyl-(4-methylpiperazine-1-carbonyl)amino]butanoic acid
CID 62825707

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazin-1-yl)butanoic acid?
The IUPAC name of 3-(4-formylpiperazin-1-yl)butanoic acid (CID 82112365) is 3-(4-formylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)butanoic acid is CC(CC(=O)O)N1CCN(C=O)CC1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)butanoic acid?
The InChIKey is PBPOMEVQHXVHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-8(6-9(13)14)11-4-2-10(7-12)3-5-11/h7-8H,2-6H2,1H3,(H,13,14).
What are the key properties of 3-(4-formylpiperazin-1-yl)butanoic acid?
3-(4-formylpiperazin-1-yl)butanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 82112365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).