ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate

C13H16FNO3 — CID 55003691

IUPACethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-4-18-12(16)8-15(3)13(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8H2,1-3H3
InChIKeyIBWOVGGTJWTBCD-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate

ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate (PubChem CID 55003691) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
PubChem CID55003691
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-4-18-12(16)8-15(3)13(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8H2,1-3H3
InChIKeyIBWOVGGTJWTBCD-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate
CID 62680799
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate
CID 78978449
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810
ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate
CID 113434712
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
3-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N,4-dimethylbenzamide
CID 51307897
ethyl 2-[(2-fluoro-4-hydroxybenzoyl)-methylamino]acetate
CID 113355630
3-fluoro-N,4-dimethyl-N-(3,3,3-trifluoropropyl)benzamide
CID 86833486
ethyl 2-[(5-amino-2-methylbenzoyl)-methylamino]acetate
CID 54969504
ethyl 2-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetate
CID 55003235
ethyl 2-[methyl-(4-phenylbenzoyl)amino]acetate
CID 54785078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate (CID 55003691) is ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate?
The InChIKey is IBWOVGGTJWTBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-4-18-12(16)8-15(3)13(17)10-6-5-9(2)11(14)7-10/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate?
ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate has a molecular weight of 253.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate is sourced from PubChem (CID 55003691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).