ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate

C14H19NO6 — CID 168596818

IUPACethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESCCOC(=O)c1ccc(NCC(O)CO)c2c1OCCO2
InChIInChI=1S/C14H19NO6/c1-2-19-14(18)10-3-4-11(15-7-9(17)8-16)13-12(10)20-5-6-21-13/h3-4,9,15-17H,2,5-8H2,1H3
InChIKeyRUEKXSSUWPVKSR-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.40
Rot. Bonds6

About ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate

ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate (PubChem CID 168596818) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate
PubChem CID168596818
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Nameethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate
SMILESCCOC(=O)c1ccc(NCC(O)CO)c2c1OCCO2
InChIInChI=1S/C14H19NO6/c1-2-19-14(18)10-3-4-11(15-7-9(17)8-16)13-12(10)20-5-6-21-13/h3-4,9,15-17H,2,5-8H2,1H3
InChIKeyRUEKXSSUWPVKSR-UHFFFAOYSA-N
XLogP0.40
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
CID 168594671
ethyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
CID 154703458
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 168596552
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate
CID 168547442
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate
CID 168647731
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
CID 168597515
N-[2-(2,3-dihydroxypropylamino)-4-methylphenyl]acetamide
CID 168593503

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The IUPAC name of ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate (CID 168596818) is ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate is CCOC(=O)c1ccc(NCC(O)CO)c2c1OCCO2.
What is the InChIKey of ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
The InChIKey is RUEKXSSUWPVKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-2-19-14(18)10-3-4-11(15-7-9(17)8-16)13-12(10)20-5-6-21-13/h3-4,9,15-17H,2,5-8H2,1H3.
What are the key properties of ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate?
ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dihydroxypropylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylate is sourced from PubChem (CID 168596818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).