2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid

C13H17FN2O3 — CID 79513921

IUPAC2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
SMILESCCN(c1cccc(F)c1C(N)=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-4-16(13(2,3)12(18)19)9-7-5-6-8(14)10(9)11(15)17/h5-7H,4H2,1-3H3,(H2,15,17)(H,18,19)
InChIKeyVQTQRNHJUAODOR-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.61
Rot. Bonds5

About 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid

2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid (PubChem CID 79513921) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
PubChem CID79513921
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
SMILESCCN(c1cccc(F)c1C(N)=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-4-16(13(2,3)12(18)19)9-7-5-6-8(14)10(9)11(15)17/h5-7H,4H2,1-3H3,(H2,15,17)(H,18,19)
InChIKeyVQTQRNHJUAODOR-UHFFFAOYSA-N
XLogP1.61
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-2-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 114880146
2-[(2,6-difluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 55123816
2-(2-carbamoyl-3-fluoroanilino)-2-methylpentanoic acid
CID 79512716
2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 114999043
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-fluorobenzamide
CID 79652666
CID 161042703
CID 161042703
2-[[2-(aminomethyl)cyclopentyl]-ethylamino]-6-fluorobenzamide
CID 79522956
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
2-[ethyl(2,2,2-trifluoroethyl)amino]-6-fluorobenzoic acid
CID 79522128
2-fluoro-6-hydroxybenzamide
CID 15219200
2-(diethylamino)-2-(2,6-difluorophenyl)propanoic acid
CID 43803617
2-[azetidin-3-yl(propyl)amino]-6-fluorobenzamide
CID 79523206

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid (CID 79513921) is 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid is CCN(c1cccc(F)c1C(N)=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid?
The InChIKey is VQTQRNHJUAODOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-4-16(13(2,3)12(18)19)9-7-5-6-8(14)10(9)11(15)17/h5-7H,4H2,1-3H3,(H2,15,17)(H,18,19).
What are the key properties of 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid?
2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-N-ethyl-3-fluoroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 79513921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).