[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate

C20H21FN2O5 — CID 46816794

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate
SMILESCC(C)C(OC(=O)c1cccc(OCc2ccc(F)cc2)c1)C(=O)NC(N)=O
InChIInChI=1S/C20H21FN2O5/c1-12(2)17(18(24)23-20(22)26)28-19(25)14-4-3-5-16(10-14)27-11-13-6-8-15(21)9-7-13/h3-10,12,17H,11H2,1-2H3,(H3,22,23,24,26)
InChIKeyLZNRZKZEZVWQLF-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.78
Rot. Bonds7

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 46816794) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate
PubChem CID46816794
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate
SMILESCC(C)C(OC(=O)c1cccc(OCc2ccc(F)cc2)c1)C(=O)NC(N)=O
InChIInChI=1S/C20H21FN2O5/c1-12(2)17(18(24)23-20(22)26)28-19(25)14-4-3-5-16(10-14)27-11-13-6-8-15(21)9-7-13/h3-10,12,17H,11H2,1-2H3,(H3,22,23,24,26)
InChIKeyLZNRZKZEZVWQLF-UHFFFAOYSA-N
XLogP2.78
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55567972
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
3-[(4-fluorophenyl)methoxy]benzamide
CID 18354605
3-[(4-fluorophenyl)methoxy]-N-(3-methylbutan-2-yl)benzamide
CID 43035024
prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 91681581
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxybenzoate
CID 7727195
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 55546268
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate
CID 7536967
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 31857522
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790661
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenylmethoxybenzoate
CID 7299042

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate (CID 46816794) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate is CC(C)C(OC(=O)c1cccc(OCc2ccc(F)cc2)c1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is LZNRZKZEZVWQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-12(2)17(18(24)23-20(22)26)28-19(25)14-4-3-5-16(10-14)27-11-13-6-8-15(21)9-7-13/h3-10,12,17H,11H2,1-2H3,(H3,22,23,24,26).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 388.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 46816794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).