methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate

C16H16N2O5 — CID 7663599

IUPACmethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@H](C(=O)OC)n1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C16H16N2O5/c1-3-12(16(20)21-2)18-15(19)7-5-11(17-18)10-4-6-13-14(8-10)23-9-22-13/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1
InChIKeySYMMZAUEKSFAAM-GFCCVEGCSA-N
MW316.31 g/mol
LogP1.76
Rot. Bonds4

About methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate

methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 7663599) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
PubChem CID7663599
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
SMILESCC[C@H](C(=O)OC)n1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C16H16N2O5/c1-3-12(16(20)21-2)18-15(19)7-5-11(17-18)10-4-6-13-14(8-10)23-9-22-13/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1
InChIKeySYMMZAUEKSFAAM-GFCCVEGCSA-N
XLogP1.76
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 28622913
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293
ethyl (2S)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660049
6-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]pyridazin-3-one
CID 7664039
ethyl (2R)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanoate
CID 7660182
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 121051229
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 7664012
6-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7663844
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 51366122
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376463

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate (CID 7663599) is methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate is CC[C@H](C(=O)OC)n1nc(-c2ccc3c(c2)OCO3)ccc1=O.
What is the InChIKey of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is SYMMZAUEKSFAAM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-3-12(16(20)21-2)18-15(19)7-5-11(17-18)10-4-6-13-14(8-10)23-9-22-13/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate?
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate has a molecular weight of 316.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 7663599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).