methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate

C14H18FN3O3 — CID 61114419

IUPACmethyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C14H18FN3O3/c1-21-13(19)9-17-4-6-18(7-5-17)14(20)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9,16H2,1H3
InChIKeyFOKWMCIOSGZFNM-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.34
Rot. Bonds3

About methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate

methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate (PubChem CID 61114419) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
PubChem CID61114419
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Namemethyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C14H18FN3O3/c1-21-13(19)9-17-4-6-18(7-5-17)14(20)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9,16H2,1H3
InChIKeyFOKWMCIOSGZFNM-UHFFFAOYSA-N
XLogP0.34
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate 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
methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate
CID 60953023
methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate
CID 107074672
(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 39354170
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
methyl 4-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801297
(3-amino-4-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62773614
ethyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 166436255
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
N-[1-(3-amino-4-fluorobenzoyl)piperidin-4-yl]acetamide
CID 115738808

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate (CID 61114419) is methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate?
The InChIKey is FOKWMCIOSGZFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-21-13(19)9-17-4-6-18(7-5-17)14(20)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9,16H2,1H3.
What are the key properties of methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate?
methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate has a molecular weight of 295.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 61114419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).