2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid

C14H18FNO3 — CID 115186267

IUPAC2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-9(2)12(14(18)19)13(17)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUJOKQVXGFMXBLY-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid

2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid (PubChem CID 115186267) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
PubChem CID115186267
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-9(2)12(14(18)19)13(17)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUJOKQVXGFMXBLY-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.84
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

N-[2-(4-fluorophenyl)ethyl]-2-methylpentanamide
CID 78770059
2-(carbamoylamino)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 18159154
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methylbutyl)oxamide
CID 108531969
N-[2-(4-fluorophenyl)ethyl]-2-(methanesulfonamido)propanamide
CID 47403939
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]-4-methylpentanamide;hydrochloride
CID 119675788
(2R)-2-benzylsulfanyl-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 51929540
3-amino-N-[2-(4-fluorophenyl)ethyl]-2,2,3-trimethylbutanamide
CID 65265022
N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186683
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119263958
4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220862
2-(4-fluorophenyl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235350

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid (CID 115186267) is 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid?
The InChIKey is UJOKQVXGFMXBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9(2)12(14(18)19)13(17)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid?
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 115186267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).