methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate

C12H14ClNO3 — CID 63194919

IUPACmethyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-8-4-5-9(6-10(8)13)12(16)14(2)7-11(15)17-3/h4-6H,7H2,1-3H3
InChIKeyXACZPBKGMKOLPB-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.89
Rot. Bonds3

About methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate

methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate (PubChem CID 63194919) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate
PubChem CID63194919
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c1-8-4-5-9(6-10(8)13)12(16)14(2)7-11(15)17-3/h4-6H,7H2,1-3H3
InChIKeyXACZPBKGMKOLPB-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-chloro-4-methylbenzoyl)-methylamino]propanoate
CID 63195175
methyl 2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetate
CID 63195216
methyl 2-[(3-chloro-4-methylbenzoyl)-cyclopentylamino]acetate
CID 80718269
methyl 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]acetate
CID 43409176
methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
CID 112699249
methyl 2-[(2-chloro-4-methylbenzoyl)-methylamino]acetate
CID 106509702
methyl 2-[(2,6-dichlorobenzoyl)-methylamino]acetate
CID 43422763
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 2-[(4-hydroxy-3-methoxybenzoyl)-methylamino]acetate
CID 110465943
methyl 2-[(4-iodobenzoyl)-methylamino]acetate
CID 43407349
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
CID 103706657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate (CID 63194919) is methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate?
The InChIKey is XACZPBKGMKOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8-4-5-9(6-10(8)13)12(16)14(2)7-11(15)17-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate?
methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate has a molecular weight of 255.70 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-methylbenzoyl)-methylamino]acetate is sourced from PubChem (CID 63194919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).