[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C22H21NO4 — CID 7932093

IUPAC[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@H]1CC=CCC1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(15-27-22(26)17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)21(25)16-9-3-1-4-10-16/h1-5,7-10,13-14,17H,6,11-12,15H2,(H,23,24)/t17-/m0/s1
InChIKeyWGDKIFICDBKDOH-KRWDZBQOSA-N
MW363.41 g/mol
LogP3.76
Rot. Bonds6

About [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932093) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932093
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@H]1CC=CCC1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H21NO4/c24-20(15-27-22(26)17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)21(25)16-9-3-1-4-10-16/h1-5,7-10,13-14,17H,6,11-12,15H2,(H,23,24)/t17-/m0/s1
InChIKeyWGDKIFICDBKDOH-KRWDZBQOSA-N
XLogP3.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.76
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

ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932188
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932420
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932422
[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937560
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949056
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932593
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] cyclopentanecarboxylate
CID 8020094
[2-(2-benzoylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3575554
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 46668098
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932093) is [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@H]1CC=CCC1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is WGDKIFICDBKDOH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21NO4/c24-20(15-27-22(26)17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)21(25)16-9-3-1-4-10-16/h1-5,7-10,13-14,17H,6,11-12,15H2,(H,23,24)/t17-/m0/s1.
What are the key properties of [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).