[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate

C18H21NO4 — CID 7932317

IUPAC[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C18H21NO4/c1-2-17(21)19-15-10-8-13(9-11-15)16(20)12-23-18(22)14-6-4-3-5-7-14/h3-4,8-11,14H,2,5-7,12H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyMLZASHRAQUPYCT-AWEZNQCLSA-N
MW315.37 g/mol
LogP3.12
Rot. Bonds6

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932317) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932317
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCCC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C18H21NO4/c1-2-17(21)19-15-10-8-13(9-11-15)16(20)12-23-18(22)14-6-4-3-5-7-14/h3-4,8-11,14H,2,5-7,12H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyMLZASHRAQUPYCT-AWEZNQCLSA-N
XLogP3.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644815
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-methylpropanoate
CID 7782413
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 16624535
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-ethoxyacetate
CID 8709346
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543525
[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] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524447

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932317) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate is CCC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2CC=CCC2)cc1.
What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is MLZASHRAQUPYCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO4/c1-2-17(21)19-15-10-8-13(9-11-15)16(20)12-23-18(22)14-6-4-3-5-7-14/h3-4,8-11,14H,2,5-7,12H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).