2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid

C13H16FNO3 — CID 115186185

IUPAC2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)N(C)c1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-8(2)11(13(17)18)12(16)15(3)10-7-5-4-6-9(10)14/h4-8,11H,1-3H3,(H,17,18)
InChIKeyKTDLXOWPDGUDFE-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.15
Rot. Bonds4

About 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid

2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid (PubChem CID 115186185) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid
PubChem CID115186185
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)N(C)c1ccccc1F
InChIInChI=1S/C13H16FNO3/c1-8(2)11(13(17)18)12(16)15(3)10-7-5-4-6-9(10)14/h4-8,11H,1-3H3,(H,17,18)
InChIKeyKTDLXOWPDGUDFE-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(2-fluorophenyl)-N,3-dimethylbutanamide
CID 79013183
N-(2-fluorophenyl)-N-methyl-2-sulfanylpropanamide
CID 107027766
2-amino-N-(2-fluorophenyl)-3-hydroxy-N-methylpropanamide
CID 115179779
2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid
CID 115186176
3-amino-N-(2-fluorophenyl)-N,2,2,3-tetramethylbutanamide
CID 65267367
N-(2-fluorophenyl)-N-propan-2-ylbenzamide
CID 141030490
N-(2-fluorophenyl)-N-methylbenzenecarboximidamide
CID 55159016
(2-fluorophenyl)-(1-hydroxypropan-2-yl)carbamic acid
CID 122651775
N-(2-fluorophenyl)-N-methyl-2-sulfanylbenzamide
CID 107027760
N-(2-fluorophenyl)-2,6-dihydroxy-N-methylbenzamide
CID 107689336
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
2-fluoro-N,N-di(propan-2-yl)aniline
CID 67920255

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid (CID 115186185) is 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)N(C)c1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid?
The InChIKey is KTDLXOWPDGUDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)11(13(17)18)12(16)15(3)10-7-5-4-6-9(10)14/h4-8,11H,1-3H3,(H,17,18).
What are the key properties of 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid?
2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 115186185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).