[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C20H26FNO4 — CID 11919685

IUPAC[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H26FNO4/c1-13-4-3-5-17(14(13)2)22-19(24)12-26-20(25)11-10-18(23)15-6-8-16(21)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,24)/t13-,14+,17+/m0/s1
InChIKeyJRYSSTWOPBIEJX-JJRVBVJISA-N
MW363.43 g/mol
LogP3.27
Rot. Bonds7

About [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 11919685) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID11919685
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H26FNO4/c1-13-4-3-5-17(14(13)2)22-19(24)12-26-20(25)11-10-18(23)15-6-8-16(21)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,24)/t13-,14+,17+/m0/s1
InChIKeyJRYSSTWOPBIEJX-JJRVBVJISA-N
XLogP3.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate 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-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 11911086
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306420
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 11939223
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 11921415
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
CID 11918196
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 11924257
4-(4-chlorophenyl)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 11920520
4-(4-chlorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 7999635
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 11919685) is [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is JRYSSTWOPBIEJX-JJRVBVJISA-N. The full InChI is InChI=1S/C20H26FNO4/c1-13-4-3-5-17(14(13)2)22-19(24)12-26-20(25)11-10-18(23)15-6-8-16(21)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,22,24)/t13-,14+,17+/m0/s1.
What are the key properties of [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 363.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 11919685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).