methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate

C13H16ClNO3 — CID 55008439

IUPACmethyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-9(13(17)18-3)8-15(2)12(16)10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3
InChIKeyHXEFQTUIOQWWJE-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.22
Rot. Bonds4

About methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate

methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate (PubChem CID 55008439) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
PubChem CID55008439
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-9(13(17)18-3)8-15(2)12(16)10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3
InChIKeyHXEFQTUIOQWWJE-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2,6-dichlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008393
methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 103707468
methyl 3-[(3,5-dimethylbenzoyl)-methylamino]-2-methylpropanoate
CID 55007974
methyl 3-[(4-amino-3-methoxybenzoyl)-methylamino]-2-methylpropanoate
CID 104782621
methyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 79035725
methyl 2-methyl-3-[methyl-(5-methylfuran-3-carbonyl)amino]propanoate
CID 114822109
methyl 3-[(3-chlorothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
CID 80641870
methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]-2-methylpropanoate
CID 24835085
methyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]-2-methylpropanoate
CID 61051558
1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400
methyl 3-[(5-iodothiophene-3-carbonyl)-methylamino]-2-methylpropanoate
CID 78950585
methyl 3-[(2-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 61052680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate (CID 55008439) is methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate?
The InChIKey is HXEFQTUIOQWWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(13(17)18-3)8-15(2)12(16)10-5-4-6-11(14)7-10/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate?
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate has a molecular weight of 269.73 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 55008439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).