[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate

C18H23NO3 — CID 7932591

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C18H23NO3/c1-13(2)14-8-10-16(11-9-14)19-17(20)12-22-18(21)15-6-4-3-5-7-15/h3-4,8-11,13,15H,5-7,12H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyFJPBUMFWHFPFMG-OAHLLOKOSA-N
MW301.39 g/mol
LogP3.65
Rot. Bonds5

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932591) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7932591
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C18H23NO3/c1-13(2)14-8-10-16(11-9-14)19-17(20)12-22-18(21)15-6-4-3-5-7-15/h3-4,8-11,13,15H,5-7,12H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyFJPBUMFWHFPFMG-OAHLLOKOSA-N
XLogP3.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932315
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949094
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932317
cis-[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778091
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 16624535
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932593
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645343
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566902

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7932591) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate is CC(C)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is FJPBUMFWHFPFMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(2)14-8-10-16(11-9-14)19-17(20)12-22-18(21)15-6-4-3-5-7-15/h3-4,8-11,13,15H,5-7,12H2,1-2H3,(H,19,20)/t15-/m1/s1.
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).