[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

C17H19NO5 — CID 7932098

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5/c19-16(11-23-17(20)12-4-2-1-3-5-12)18-13-6-7-14-15(10-13)22-9-8-21-14/h1-2,6-7,10,12H,3-5,8-9,11H2,(H,18,19)/t12-/m1/s1
InChIKeyQJHYMVNJOOQRDD-GFCCVEGCSA-N
MW317.34 g/mol
LogP2.30
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932098) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7932098
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5/c19-16(11-23-17(20)12-4-2-1-3-5-12)18-13-6-7-14-15(10-13)22-9-8-21-14/h1-2,6-7,10,12H,3-5,8-9,11H2,(H,18,19)/t12-/m1/s1
InChIKeyQJHYMVNJOOQRDD-GFCCVEGCSA-N
XLogP2.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 9487753
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644592
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932576
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949094
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566902
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46671006
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 46668098

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7932098) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is QJHYMVNJOOQRDD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19NO5/c19-16(11-23-17(20)12-4-2-1-3-5-12)18-13-6-7-14-15(10-13)22-9-8-21-14/h1-2,6-7,10,12H,3-5,8-9,11H2,(H,18,19)/t12-/m1/s1.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).