(2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide

C11H12FNO3 — CID 125485818

IUPAC(2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccc(NC(=O)[C@@H](F)C(C)=O)cc1
InChIInChI=1S/C11H12FNO3/c1-7(14)10(12)11(15)13-8-3-5-9(16-2)6-4-8/h3-6,10H,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyFAUOPPUFULEHAS-JTQLQIEISA-N
MW225.22 g/mol
LogP1.56
Rot. Bonds4

About (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide

(2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide (PubChem CID 125485818) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide
PubChem CID125485818
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide
SMILESCOc1ccc(NC(=O)[C@@H](F)C(C)=O)cc1
InChIInChI=1S/C11H12FNO3/c1-7(14)10(12)11(15)13-8-3-5-9(16-2)6-4-8/h3-6,10H,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyFAUOPPUFULEHAS-JTQLQIEISA-N
XLogP1.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
1,3-bis(4-methoxyphenyl)urea
CID 139045428
(2R)-2-hydroxy-N-(4-methoxyphenyl)butanamide
CID 139626636
N-[4-(difluoromethoxy)phenyl]-2-(4-methoxyanilino)propanamide
CID 17464128
N-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2952531
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
N-(4-methoxyphenyl)-2-oxopropanethioamide
CID 15191748
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
N-(4-methoxyphenyl)acetamide;sulfuryl dichloride
CID 88785543
N-(4-methoxyphenyl)-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanamide
CID 10614448
N-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965582
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide?
The IUPAC name of (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide (CID 125485818) is (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide?
The canonical SMILES for (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide is COc1ccc(NC(=O)[C@@H](F)C(C)=O)cc1.
What is the InChIKey of (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide?
The InChIKey is FAUOPPUFULEHAS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7(14)10(12)11(15)13-8-3-5-9(16-2)6-4-8/h3-6,10H,1-2H3,(H,13,15)/t10-/m0/s1.
What are the key properties of (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide?
(2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide has a molecular weight of 225.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-N-(4-methoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 125485818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).