[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C18H23FN2O4 — CID 9386968

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)cc1F
InChIInChI=1S/C18H23FN2O4/c1-11-7-8-13(9-14(11)19)17(23)25-10-16(22)21-18(24)20-15-6-4-3-5-12(15)2/h7-9,12,15H,3-6,10H2,1-2H3,(H2,20,21,22,24)/t12-,15+/m1/s1
InChIKeyXUWYJQPTCAJFDO-DOMZBBRYSA-N
MW350.39 g/mol
LogP2.70
Rot. Bonds4

About [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386968) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386968
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)cc1F
InChIInChI=1S/C18H23FN2O4/c1-11-7-8-13(9-14(11)19)17(23)25-10-16(22)21-18(24)20-15-6-4-3-5-12(15)2/h7-9,12,15H,3-6,10H2,1-2H3,(H2,20,21,22,24)/t12-,15+/m1/s1
InChIKeyXUWYJQPTCAJFDO-DOMZBBRYSA-N
XLogP2.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980769
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508062
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 55309165
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660736
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8532312
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821145
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753225
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8753221
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837558
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386968) is [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)cc1F.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is XUWYJQPTCAJFDO-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-11-7-8-13(9-14(11)19)17(23)25-10-16(22)21-18(24)20-15-6-4-3-5-12(15)2/h7-9,12,15H,3-6,10H2,1-2H3,(H2,20,21,22,24)/t12-,15+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 350.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).