methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

C17H20N2O6 — CID 97267000

IUPACmethyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H20N2O6/c1-9-15(17(21)19-18-9)11(8-14(20)23-3)10-6-12(22-2)16-13(7-10)24-4-5-25-16/h6-7,11H,4-5,8H2,1-3H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyOMZVHHNLVIBDFO-LLVKDONJSA-N
MW348.36 g/mol
LogP1.49
Rot. Bonds5

About methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 97267000) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
PubChem CID97267000
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H20N2O6/c1-9-15(17(21)19-18-9)11(8-14(20)23-3)10-6-12(22-2)16-13(7-10)24-4-5-25-16/h6-7,11H,4-5,8H2,1-3H3,(H2,18,19,21)/t11-/m1/s1
InChIKeyOMZVHHNLVIBDFO-LLVKDONJSA-N
XLogP1.49
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The IUPAC name of methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 97267000) is methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(C)[nH][nH]c1=O.
What is the InChIKey of methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The InChIKey is OMZVHHNLVIBDFO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-9-15(17(21)19-18-9)11(8-14(20)23-3)10-6-12(22-2)16-13(7-10)24-4-5-25-16/h6-7,11H,4-5,8H2,1-3H3,(H2,18,19,21)/t11-/m1/s1.
What are the key properties of methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 348.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 97267000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).