[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

C17H22FNO3 — CID 8613028

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyXKDBKQCILSFWEE-SWLSCSKDSA-N
MW307.36 g/mol
LogP2.61
Rot. Bonds5

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 8613028) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID8613028
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H22FNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)/t12-,15+/m0/s1
InChIKeyXKDBKQCILSFWEE-SWLSCSKDSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate with MolForge

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556131
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766228
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 8764018
[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
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 124772162
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613214
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848709
(4-fluorophenyl)methyl-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676651
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605978

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 8613028) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)Cc1ccc(F)cc1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is XKDBKQCILSFWEE-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12-4-2-3-5-15(12)19-16(20)11-22-17(21)10-13-6-8-14(18)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)/t12-,15+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 307.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 8613028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).