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

C13H16FNO3 — CID 54979810

IUPACmethyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-9-4-5-10(8-11(9)14)13(17)15(2)7-6-12(16)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyDGOVHFHCGHKOBL-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.77
Rot. Bonds4

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

methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate (PubChem CID 54979810) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
PubChem CID54979810
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C13H16FNO3/c1-9-4-5-10(8-11(9)14)13(17)15(2)7-6-12(16)18-3/h4-5,8H,6-7H2,1-3H3
InChIKeyDGOVHFHCGHKOBL-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

methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
methyl 3-[(3-chloro-4-methylbenzoyl)-methylamino]propanoate
CID 63195175
methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
CID 112699249
ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
CID 55003691
methyl 3-[(3-fluoro-5-methylbenzoyl)-methylamino]propanoate
CID 113245544
3-fluoro-N,4-dimethyl-N-(3,3,3-trifluoropropyl)benzamide
CID 86833486
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
3-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzamide
CID 111695800
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate (CID 54979810) is methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate?
The InChIKey is DGOVHFHCGHKOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9-4-5-10(8-11(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-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate?
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate 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 methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate is sourced from PubChem (CID 54979810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).