methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate

C13H16ClNO3 — CID 112699249

IUPACmethyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H16ClNO3/c1-9-8-10(4-5-11(9)14)13(17)15(2)7-6-12(16)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyZUNJZSHGDIDPCT-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.28
Rot. Bonds4

About methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate

methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate (PubChem CID 112699249) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
PubChem CID112699249
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H16ClNO3/c1-9-8-10(4-5-11(9)14)13(17)15(2)7-6-12(16)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyZUNJZSHGDIDPCT-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 3-[(3-chloro-4-methylbenzoyl)-methylamino]propanoate
CID 63195175
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032339
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate
CID 63194919
methyl 3-[(6-chloropyridine-3-carbonyl)-methylamino]propanoate
CID 55031186
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
methyl 3-[(5,6-dichloropyridine-3-carbonyl)-methylamino]propanoate
CID 55030990
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate (CID 112699249) is methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate?
The InChIKey is ZUNJZSHGDIDPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-8-10(4-5-11(9)14)13(17)15(2)7-6-12(16)18-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate?
methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate has a molecular weight of 269.73 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate is sourced from PubChem (CID 112699249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).