[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C16H16Cl2FNO3 — CID 16588654

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)CC1(Cl)Cl
InChIInChI=1S/C16H16Cl2FNO3/c1-15(8-16(15,17)18)14(22)23-12(13(21)20-11-6-7-11)9-2-4-10(19)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,20,21)
InChIKeyZELLHXCBCDTDKH-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.27
Rot. Bonds5

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 16588654) has the molecular formula C16H16Cl2FNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID16588654
Molecular FormulaC16H16Cl2FNO3
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC1(C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)CC1(Cl)Cl
InChIInChI=1S/C16H16Cl2FNO3/c1-15(8-16(15,17)18)14(22)23-12(13(21)20-11-6-7-11)9-2-4-10(19)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,20,21)
InChIKeyZELLHXCBCDTDKH-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate 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-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] cyclobutanecarboxylate
CID 16588764
[(1R)-2-oxo-1,2-diphenylethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2386563
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16588990
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319079
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 16589178
2-(2-bromo-4-chlorophenoxy)-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 42931000
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8637077
N-cyclopropyl-2-(4-fluorophenyl)-2-hydroxyacetamide
CID 82126665
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 16589188
2-amino-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 83533215
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 16591547
(2R)-2-(4-cyanophenoxy)-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 42488371

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 16588654) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC1(C(=O)OC(C(=O)NC2CC2)c2ccc(F)cc2)CC1(Cl)Cl.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is ZELLHXCBCDTDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO3/c1-15(8-16(15,17)18)14(22)23-12(13(21)20-11-6-7-11)9-2-4-10(19)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,20,21).
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 360.21 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 16588654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).