methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate

C12H14N2O4 — CID 78292346

IUPACmethyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc3c(c2)OCO3)NN1
InChIInChI=1S/C12H14N2O4/c1-16-12(15)9-5-8(13-14-9)7-2-3-10-11(4-7)18-6-17-10/h2-4,8-9,13-14H,5-6H2,1H3
InChIKeyFXRAOPINBVIJJN-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.50
Rot. Bonds2

About methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate

methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate (PubChem CID 78292346) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
PubChem CID78292346
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
SMILESCOC(=O)C1CC(c2ccc3c(c2)OCO3)NN1
InChIInChI=1S/C12H14N2O4/c1-16-12(15)9-5-8(13-14-9)7-2-3-10-11(4-7)18-6-17-10/h2-4,8-9,13-14H,5-6H2,1H3
InChIKeyFXRAOPINBVIJJN-UHFFFAOYSA-N
XLogP0.50
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(4-methylphenyl)pyrazolidine-3-carboxylate
CID 71651121
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
5-(1,3-benzodioxol-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazolidine-3-carboxamide
CID 75262145
5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolidine-3-carboxamide
CID 75118909
[5-(1,3-benzodioxol-5-yl)pyrazolidin-3-yl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 134064271
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenylpyrazolidine-3-carboxamide
CID 52975622
5-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolidine-3-carboxamide
CID 75118908
3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)pyrazolidine
CID 71650916
[2-(1,3-benzodioxol-5-yl)cyclopropyl]-[4-(5-phenylpyrazolidine-3-carbonyl)piperazin-1-yl]methanone
CID 75355053
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide
CID 52978372
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate?
The IUPAC name of methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate (CID 78292346) is methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate.
What is the SMILES notation for methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate?
The canonical SMILES for methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate is COC(=O)C1CC(c2ccc3c(c2)OCO3)NN1.
What is the InChIKey of methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate?
The InChIKey is FXRAOPINBVIJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-16-12(15)9-5-8(13-14-9)7-2-3-10-11(4-7)18-6-17-10/h2-4,8-9,13-14H,5-6H2,1H3.
What are the key properties of methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate?
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate is sourced from PubChem (CID 78292346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).