methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate

C17H23NO5 — CID 123383068

IUPACmethyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate
SMILESCOC(=O)C(C)C(O)c1ccc2c(c1)OC(C1CN(C)C1)CO2
InChIInChI=1S/C17H23NO5/c1-10(17(20)21-3)16(19)11-4-5-13-14(6-11)23-15(9-22-13)12-7-18(2)8-12/h4-6,10,12,15-16,19H,7-9H2,1-3H3
InChIKeyUKRUXLPORVTMQS-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.23
Rot. Bonds4

About methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate

methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate (PubChem CID 123383068) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate
PubChem CID123383068
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate
SMILESCOC(=O)C(C)C(O)c1ccc2c(c1)OC(C1CN(C)C1)CO2
InChIInChI=1S/C17H23NO5/c1-10(17(20)21-3)16(19)11-4-5-13-14(6-11)23-15(9-22-13)12-7-18(2)8-12/h4-6,10,12,15-16,19H,7-9H2,1-3H3
InChIKeyUKRUXLPORVTMQS-UHFFFAOYSA-N
XLogP1.23
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate?
The IUPAC name of methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate (CID 123383068) is methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate is COC(=O)C(C)C(O)c1ccc2c(c1)OC(C1CN(C)C1)CO2.
What is the InChIKey of methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate?
The InChIKey is UKRUXLPORVTMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(17(20)21-3)16(19)11-4-5-13-14(6-11)23-15(9-22-13)12-7-18(2)8-12/h4-6,10,12,15-16,19H,7-9H2,1-3H3.
What are the key properties of methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate?
methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate has a molecular weight of 321.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate is sourced from PubChem (CID 123383068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).