methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate

C13H15ClFNO3 — CID 79035725

IUPACmethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H15ClFNO3/c1-8(13(18)19-3)7-16(2)12(17)9-5-4-6-10(15)11(9)14/h4-6,8H,7H2,1-3H3
InChIKeyXXGOAARJTHEDTL-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate

methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate (PubChem CID 79035725) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
PubChem CID79035725
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namemethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H15ClFNO3/c1-8(13(18)19-3)7-16(2)12(17)9-5-4-6-10(15)11(9)14/h4-6,8H,7H2,1-3H3
InChIKeyXXGOAARJTHEDTL-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 61052680
methyl 3-[(2,6-dichlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008393
methyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]-2-methylpropanoate
CID 61051558
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439
methyl 2-methyl-3-[methyl(quinoline-8-carbonyl)amino]propanoate
CID 47981172
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037
2,3-difluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 55110703
ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate
CID 79035694
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
methyl 3-[(2,6-difluoro-3-methylbenzoyl)-methylamino]-2-methylpropanoate
CID 82815569
methyl 3-[(3-chlorothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
CID 80641870
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate (CID 79035725) is methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)c1cccc(F)c1Cl.
What is the InChIKey of methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate?
The InChIKey is XXGOAARJTHEDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-8(13(18)19-3)7-16(2)12(17)9-5-4-6-10(15)11(9)14/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate?
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate has a molecular weight of 287.72 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 79035725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).