ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate

C18H21NO5 — CID 7949043

IUPACethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H21NO5/c1-2-23-18(22)14-10-6-7-11-15(14)19-16(20)12-24-17(21)13-8-4-3-5-9-13/h3-4,6-7,10-11,13H,2,5,8-9,12H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyAOBQJRIXHWUJCQ-CYBMUJFWSA-N
MW331.37 g/mol
LogP2.70
Rot. Bonds6

About ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate

ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate (PubChem CID 7949043) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
PubChem CID7949043
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H21NO5/c1-2-23-18(22)14-10-6-7-11-15(14)19-16(20)12-24-17(21)13-8-4-3-5-9-13/h3-4,6-7,10-11,13H,2,5,8-9,12H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyAOBQJRIXHWUJCQ-CYBMUJFWSA-N
XLogP2.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932093
[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
ethyl 2-[[2-(2-cyclohexylacetyl)oxyacetyl]amino]benzoate
CID 24686043
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949056
[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932188
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7932221
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932109
ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate
CID 2348289
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate (CID 7949043) is ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@@H]1CC=CCC1.
What is the InChIKey of ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate?
The InChIKey is AOBQJRIXHWUJCQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21NO5/c1-2-23-18(22)14-10-6-7-11-15(14)19-16(20)12-24-17(21)13-8-4-3-5-9-13/h3-4,6-7,10-11,13H,2,5,8-9,12H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate?
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate has a molecular weight of 331.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7949043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).