[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate

C16H18BrFN2O4 — CID 8803511

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1F)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H18BrFN2O4/c17-10-6-7-13(18)12(8-10)15(22)24-9-14(21)20-16(23)19-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,19,20,21,23)
InChIKeyIGRAGPCTOBGXIZ-UHFFFAOYSA-N
MW401.23 g/mol
LogP2.90
Rot. Bonds4

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate (PubChem CID 8803511) has the molecular formula C16H18BrFN2O4 and a molecular weight of 401.23 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
PubChem CID8803511
Molecular FormulaC16H18BrFN2O4
Molecular Weight401.23 g/mol
Exact Mass400.04
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1F)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H18BrFN2O4/c17-10-6-7-13(18)12(8-10)15(22)24-9-14(21)20-16(23)19-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,19,20,21,23)
InChIKeyIGRAGPCTOBGXIZ-UHFFFAOYSA-N
XLogP2.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149210
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620254
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803515
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2634322
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3914686
[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387808
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2648611
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2634309
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3939967
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3657721
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771385
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate (CID 8803511) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate is O=C(COC(=O)c1cc(Br)ccc1F)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is IGRAGPCTOBGXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O4/c17-10-6-7-13(18)12(8-10)15(22)24-9-14(21)20-16(23)19-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H2,19,20,21,23).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 401.23 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 8803511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).