[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate

C13H15FN2O4 — CID 7478298

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
SMILESCC(C)[C@@H](OC(=O)c1ccc(F)cc1)C(=O)NC(N)=O
InChIInChI=1S/C13H15FN2O4/c1-7(2)10(11(17)16-13(15)19)20-12(18)8-3-5-9(14)6-4-8/h3-7,10H,1-2H3,(H3,15,16,17,19)/t10-/m1/s1
InChIKeyBBNYCEXJVMJFRH-SNVBAGLBSA-N
MW282.27 g/mol
LogP1.20
Rot. Bonds4

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate (PubChem CID 7478298) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
PubChem CID7478298
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
SMILESCC(C)[C@@H](OC(=O)c1ccc(F)cc1)C(=O)NC(N)=O
InChIInChI=1S/C13H15FN2O4/c1-7(2)10(11(17)16-13(15)19)20-12(18)8-3-5-9(14)6-4-8/h3-7,10H,1-2H3,(H3,15,16,17,19)/t10-/m1/s1
InChIKeyBBNYCEXJVMJFRH-SNVBAGLBSA-N
XLogP1.20
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 16540114
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 46816794
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647035
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796157
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxybenzoate
CID 7727195
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213954
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 46795131
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696945
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 55305376

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate (CID 7478298) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate is CC(C)[C@@H](OC(=O)c1ccc(F)cc1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate?
The InChIKey is BBNYCEXJVMJFRH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-7(2)10(11(17)16-13(15)19)20-12(18)8-3-5-9(14)6-4-8/h3-7,10H,1-2H3,(H3,15,16,17,19)/t10-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate has a molecular weight of 282.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 7478298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).