[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate

C17H21NO5 — CID 2363139

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO5/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/h6-7,10,12H,1-5,8-9,11H2,(H,18,19)
InChIKeyQHINABRDVLQLFT-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.52
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2363139) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2363139
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21NO5/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/h6-7,10,12H,1-5,8-9,11H2,(H,18,19)
InChIKeyQHINABRDVLQLFT-UHFFFAOYSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate (CID 2363139) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is QHINABRDVLQLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/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/h6-7,10,12H,1-5,8-9,11H2,(H,18,19).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.52, 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] cyclohexanecarboxylate is sourced from PubChem (CID 2363139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).