2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid

C14H18FNO3 — CID 116536988

IUPAC2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCc1c(F)cccc1NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H18FNO3/c1-8-9(15)6-5-7-10(8)16-12(17)11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)
InChIKeyXRKZPPVZYBHISI-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.82
Rot. Bonds3

About 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116536988) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116536988
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCc1c(F)cccc1NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H18FNO3/c1-8-9(15)6-5-7-10(8)16-12(17)11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)
InChIKeyXRKZPPVZYBHISI-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
2,2-difluoro-N-(3-fluoro-2-methylphenyl)acetamide
CID 103515626
ethyl 2-[(2-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537679
2-cyano-N-(3-fluoro-2-methylphenyl)-2-phenylacetamide
CID 62876848
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid
CID 116536577
3-amino-N-(3-fluoro-2-methylphenyl)-3-methylbutanamide
CID 64678036
(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide
CID 104984259
1-(2,6-dimethylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860101
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516
1-(3-fluoro-2-methylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 111521359
3-[(3-fluoro-2-methylphenyl)carbamoylamino]pyridine-2-carboxylic acid
CID 104743485
2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid
CID 64583072

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 116536988) is 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid is Cc1c(F)cccc1NC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is XRKZPPVZYBHISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-8-9(15)6-5-7-10(8)16-12(17)11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).