[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

C17H21NO3 — CID 7948972

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)c(C)c1
InChIInChI=1S/C17H21NO3/c1-12-8-9-15(13(2)10-12)18-16(19)11-21-17(20)14-6-4-3-5-7-14/h3-4,8-10,14H,5-7,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyDOIVNHJRYBNRLT-CQSZACIVSA-N
MW287.36 g/mol
LogP3.14
Rot. Bonds4

About [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7948972) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7948972
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)c(C)c1
InChIInChI=1S/C17H21NO3/c1-12-8-9-15(13(2)10-12)18-16(19)11-21-17(20)14-6-4-3-5-7-14/h3-4,8-10,14H,5-7,11H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyDOIVNHJRYBNRLT-CQSZACIVSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.14
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-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932109
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46624682
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932095
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 9487746
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351296
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932127
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7948972) is [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is DOIVNHJRYBNRLT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-8-9-15(13(2)10-12)18-16(19)11-21-17(20)14-6-4-3-5-7-14/h3-4,8-10,14H,5-7,11H2,1-2H3,(H,18,19)/t14-/m1/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7948972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).