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

C22H23NO3 — CID 7932188

IUPAC[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@H]1CC=CCC1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C22H23NO3/c24-21(16-26-22(25)18-11-5-2-6-12-18)23-20-14-8-7-13-19(20)15-17-9-3-1-4-10-17/h1-5,7-10,13-14,18H,6,11-12,15-16H2,(H,23,24)/t18-/m0/s1
InChIKeyHJDPYQCSGKTLBK-SFHVURJKSA-N
MW349.43 g/mol
LogP4.12
Rot. Bonds6

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

[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932188) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932188
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@H]1CC=CCC1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C22H23NO3/c24-21(16-26-22(25)18-11-5-2-6-12-18)23-20-14-8-7-13-19(20)15-17-9-3-1-4-10-17/h1-5,7-10,13-14,18H,6,11-12,15-16H2,(H,23,24)/t18-/m0/s1
InChIKeyHJDPYQCSGKTLBK-SFHVURJKSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.12
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-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932093
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949056
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8519160
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932593
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932422
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932420
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566791
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566951
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932188) is [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@H]1CC=CCC1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is HJDPYQCSGKTLBK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23NO3/c24-21(16-26-22(25)18-11-5-2-6-12-18)23-20-14-8-7-13-19(20)15-17-9-3-1-4-10-17/h1-5,7-10,13-14,18H,6,11-12,15-16H2,(H,23,24)/t18-/m0/s1.
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).