3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid

C12H15FN2O3 — CID 55007341

IUPAC3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1ccc(C(N)=O)cc1F)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(12(17)18)6-15(2)10-4-3-8(11(14)16)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyJAJAGJSDVPMCOT-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.08
Rot. Bonds5

About 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid

3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid (PubChem CID 55007341) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
PubChem CID55007341
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
SMILESCC(CN(C)c1ccc(C(N)=O)cc1F)C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(12(17)18)6-15(2)10-4-3-8(11(14)16)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyJAJAGJSDVPMCOT-UHFFFAOYSA-N
XLogP1.08
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(methyl)amino]-3-fluorobenzoic acid
CID 43263559
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
CID 54926073
4-[(2-aminophenyl)methyl-methylamino]-3-fluorobenzamide
CID 60869436
3-[(4-carbamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008504
3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 43657911
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246
3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
CID 82319869
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid
CID 43375097

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid (CID 55007341) is 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid is CC(CN(C)c1ccc(C(N)=O)cc1F)C(=O)O.
What is the InChIKey of 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid?
The InChIKey is JAJAGJSDVPMCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(12(17)18)6-15(2)10-4-3-8(11(14)16)5-9(10)13/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid?
3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 55007341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).