methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate

C16H20ClFN2O3 — CID 71967887

IUPACmethyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(CC(=O)Nc1ccc(F)cc1Cl)C1CC1
InChIInChI=1S/C16H20ClFN2O3/c1-10(16(22)23-2)8-20(12-4-5-12)9-15(21)19-14-6-3-11(18)7-13(14)17/h3,6-7,10,12H,4-5,8-9H2,1-2H3,(H,19,21)
InChIKeyIBHRBYFIXOVELR-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.69
Rot. Bonds7

About methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate

methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate (PubChem CID 71967887) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate
PubChem CID71967887
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Namemethyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(CC(=O)Nc1ccc(F)cc1Cl)C1CC1
InChIInChI=1S/C16H20ClFN2O3/c1-10(16(22)23-2)8-20(12-4-5-12)9-15(21)19-14-6-3-11(18)7-13(14)17/h3,6-7,10,12H,4-5,8-9H2,1-2H3,(H,19,21)
InChIKeyIBHRBYFIXOVELR-UHFFFAOYSA-N
XLogP2.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate with MolForge

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770040
2-[(2-amino-1-cyclopropylethyl)-methylamino]-N-(2-chloro-4-fluorophenyl)acetamide
CID 116652730
methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62011113
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913739
2-[(2-chloro-4-fluorophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978336
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
N-(5-amino-2-fluorophenyl)-2-[cyclopropyl(3-methylbutyl)amino]acetamide
CID 78973770
2-[cyclopropyl(2-hydroxyethyl)amino]-N-(2,4-dichlorophenyl)acetamide
CID 78897433
N-(2-chloro-4-methylphenyl)-2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 8977549
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 46610985
methyl N-(2-chloro-4-fluorophenyl)carbamate
CID 115579852

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate (CID 71967887) is methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate is COC(=O)C(C)CN(CC(=O)Nc1ccc(F)cc1Cl)C1CC1.
What is the InChIKey of methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate?
The InChIKey is IBHRBYFIXOVELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-10(16(22)23-2)8-20(12-4-5-12)9-15(21)19-14-6-3-11(18)7-13(14)17/h3,6-7,10,12H,4-5,8-9H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate?
methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate has a molecular weight of 342.80 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-methylpropanoate is sourced from PubChem (CID 71967887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).