methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate

C18H19N3O4 — CID 94023511

IUPACmethyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C18H19N3O4/c1-23-18(22)13-5-7-17(20-19-13)21-8-2-3-14(21)12-4-6-15-16(11-12)25-10-9-24-15/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1
InChIKeyUAXCVXIHEMZUIT-AWEZNQCLSA-N
MW341.37 g/mol
LogP2.38
Rot. Bonds3

About methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate

methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate (PubChem CID 94023511) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
PubChem CID94023511
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C18H19N3O4/c1-23-18(22)13-5-7-17(20-19-13)21-8-2-3-14(21)12-4-6-15-16(11-12)25-10-9-24-15/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1
InChIKeyUAXCVXIHEMZUIT-AWEZNQCLSA-N
XLogP2.38
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate with MolForge

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Related Compounds

5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 122047555
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate
CID 43046534
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 53499803
ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 32799778
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyrazine
CID 95264819
3-tert-butyl-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133488452
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-propylpyridine-3-carboxamide
CID 75463725
2-[1-(6-methoxycarbonylpyridazin-3-yl)pyrrolidin-2-yl]acetic acid
CID 61371685
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-pentan-3-ylpyridine-3-sulfonamide
CID 55816702
6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 51886207
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48702109

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate (CID 94023511) is methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate?
The InChIKey is UAXCVXIHEMZUIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-23-18(22)13-5-7-17(20-19-13)21-8-2-3-14(21)12-4-6-15-16(11-12)25-10-9-24-15/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m0/s1.
What are the key properties of methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate?
methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 94023511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).