[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

C18H23NO3 — CID 8566791

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H23NO3/c1-14-7-5-6-8-15(14)11-12-19-17(20)13-22-18(21)16-9-3-2-4-10-16/h2-3,5-8,16H,4,9-13H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyAQULBFIQMMOOKP-MRXNPFEDSA-N
MW301.39 g/mol
LogP2.55
Rot. Bonds6

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 8566791) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID8566791
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H23NO3/c1-14-7-5-6-8-15(14)11-12-19-17(20)13-22-18(21)16-9-3-2-4-10-16/h2-3,5-8,16H,4,9-13H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyAQULBFIQMMOOKP-MRXNPFEDSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.55
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-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566951
N-[(2-methylphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 42916560
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566911
[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932188
1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443330
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949056
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566829
[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55313115
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641059
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 9007647

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 8566791) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is Cc1ccccc1CCNC(=O)COC(=O)[C@@H]1CC=CCC1.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is AQULBFIQMMOOKP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14-7-5-6-8-15(14)11-12-19-17(20)13-22-18(21)16-9-3-2-4-10-16/h2-3,5-8,16H,4,9-13H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 8566791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).