[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C20H25NO4 — CID 7932315

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C20H25NO4/c1-14(2)12-19(23)21-17-10-8-15(9-11-17)18(22)13-25-20(24)16-6-4-3-5-7-16/h3-4,8-11,14,16H,5-7,12-13H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyPQOUQEHNPMPPRR-INIZCTEOSA-N
MW343.42 g/mol
LogP3.75
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932315) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932315
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C20H25NO4/c1-14(2)12-19(23)21-17-10-8-15(9-11-17)18(22)13-25-20(24)16-6-4-3-5-7-16/h3-4,8-11,14,16H,5-7,12-13H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyPQOUQEHNPMPPRR-INIZCTEOSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932317
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate
CID 166208401
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate
CID 8519422
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949094
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7988012
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983066

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932315) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@H]2CC=CCC2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is PQOUQEHNPMPPRR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14(2)12-19(23)21-17-10-8-15(9-11-17)18(22)13-25-20(24)16-6-4-3-5-7-16/h3-4,8-11,14,16H,5-7,12-13H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).