2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid

C14H17FN2O3 — CID 63209941

IUPAC2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCN(CC(=O)O)CC2)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-10-8-11(2-3-12(10)15)14(20)17-6-4-16(5-7-17)9-13(18)19/h2-3,8H,4-7,9H2,1H3,(H,18,19)
InChIKeyHSINAOKJBRJBCS-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.98
Rot. Bonds3

About 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid

2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid (PubChem CID 63209941) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
PubChem CID63209941
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCN(CC(=O)O)CC2)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-10-8-11(2-3-12(10)15)14(20)17-6-4-16(5-7-17)9-13(18)19/h2-3,8H,4-7,9H2,1H3,(H,18,19)
InChIKeyHSINAOKJBRJBCS-UHFFFAOYSA-N
XLogP0.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic 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

methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
[4-(4-aminobutyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63209284
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 62812742
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
1-(4-fluoro-3-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63209441
(4,4-diethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 63213419
1-(4-acetylpiperazin-1-yl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60505688
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid (CID 63209941) is 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid is Cc1cc(C(=O)N2CCN(CC(=O)O)CC2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid?
The InChIKey is HSINAOKJBRJBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-10-8-11(2-3-12(10)15)14(20)17-6-4-16(5-7-17)9-13(18)19/h2-3,8H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid?
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid has a molecular weight of 280.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 63209941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).