[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate

C18H23BrN2O4 — CID 8764018

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O4/c1-12-4-2-3-5-15(12)20-18(24)21-16(22)11-25-17(23)10-13-6-8-14(19)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H2,20,21,22,24)/t12-,15-/m0/s1
InChIKeyAVRNODGZFFVHJE-WFASDCNBSA-N
MW411.30 g/mol
LogP2.94
Rot. Bonds5

About [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 8764018) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID8764018
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O4/c1-12-4-2-3-5-15(12)20-18(24)21-16(22)11-25-17(23)10-13-6-8-14(19)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H2,20,21,22,24)/t12-,15-/m0/s1
InChIKeyAVRNODGZFFVHJE-WFASDCNBSA-N
XLogP2.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579280
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579279
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3657721
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556131
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-phenoxyacetate
CID 11920173
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960340
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306420
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766228
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2-carbamoylphenoxy)acetate
CID 11924557
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194099

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 8764018) is [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate is C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is AVRNODGZFFVHJE-WFASDCNBSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-12-4-2-3-5-15(12)20-18(24)21-16(22)11-25-17(23)10-13-6-8-14(19)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H2,20,21,22,24)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 411.30 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 8764018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).