[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid

C13H14FN3O3 — CID 91510613

IUPAC[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)Nc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FN3O3/c1-7(2)11(17-13(19)20)12(18)16-10-4-3-8(6-15)5-9(10)14/h3-5,7,11,17H,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyQXXJGYZAPIYGEU-NSHDSACASA-N
MW279.27 g/mol
LogP1.93
Rot. Bonds4

About [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 91510613) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID91510613
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)Nc1ccc(C#N)cc1F
InChIInChI=1S/C13H14FN3O3/c1-7(2)11(17-13(19)20)12(18)16-10-4-3-8(6-15)5-9(10)14/h3-5,7,11,17H,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1
InChIKeyQXXJGYZAPIYGEU-NSHDSACASA-N
XLogP1.93
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 68618357
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323
5-amino-N-(4-cyano-2-fluorophenyl)-2-methylpentanamide
CID 104685438
(2S)-2-amino-N-(4-cyano-2-fluorophenyl)-2-phenylacetamide
CID 104898247
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
2-bromo-N-(4-cyano-2-fluorophenyl)-2-methylpropanamide
CID 114328975
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107792135
2-(4-cyano-2-fluoroanilino)propanamide
CID 43657192
3-bromo-N-(4-cyano-2-fluorophenyl)-5-methylbenzamide
CID 104851539
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
5-chloro-N-(4-cyano-2-fluorophenyl)-2-methylbenzamide
CID 115532718
2-(3-cyanophenoxy)-N-(2-fluoro-4-methylphenyl)propanamide
CID 75800083

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 91510613) is [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)Nc1ccc(C#N)cc1F.
What is the InChIKey of [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is QXXJGYZAPIYGEU-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-7(2)11(17-13(19)20)12(18)16-10-4-3-8(6-15)5-9(10)14/h3-5,7,11,17H,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 279.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 91510613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).