[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate

C13H14BrClN2O4 — CID 18080378

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
SMILESCC(C)C(OC(=O)c1cc(Br)ccc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C13H14BrClN2O4/c1-6(2)10(11(18)17-13(16)20)21-12(19)8-5-7(14)3-4-9(8)15/h3-6,10H,1-2H3,(H3,16,17,18,20)
InChIKeyKPCGGCCGPXKVNS-UHFFFAOYSA-N
MW377.62 g/mol
LogP2.48
Rot. Bonds4

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate (PubChem CID 18080378) has the molecular formula C13H14BrClN2O4 and a molecular weight of 377.62 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
PubChem CID18080378
Molecular FormulaC13H14BrClN2O4
Molecular Weight377.62 g/mol
Exact Mass375.98
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
SMILESCC(C)C(OC(=O)c1cc(Br)ccc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C13H14BrClN2O4/c1-6(2)10(11(18)17-13(16)20)21-12(19)8-5-7(14)3-4-9(8)15/h3-6,10H,1-2H3,(H3,16,17,18,20)
InChIKeyKPCGGCCGPXKVNS-UHFFFAOYSA-N
XLogP2.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 98393705
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009588
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903248
(2S)-2-(4-bromo-2-chlorophenoxy)-N-carbamoylpropanamide
CID 2638136
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2638016
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927187
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525701
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate (CID 18080378) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate is CC(C)C(OC(=O)c1cc(Br)ccc1Cl)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate?
The InChIKey is KPCGGCCGPXKVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O4/c1-6(2)10(11(18)17-13(16)20)21-12(19)8-5-7(14)3-4-9(8)15/h3-6,10H,1-2H3,(H3,16,17,18,20).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate has a molecular weight of 377.62 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 18080378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).