methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate

C15H22N2O5S — CID 71910389

IUPACmethyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate
SMILESCOC(=O)c1coc(S(=O)(=O)N2CCCC2CN2CCCC2)c1
InChIInChI=1S/C15H22N2O5S/c1-21-15(18)12-9-14(22-11-12)23(19,20)17-8-4-5-13(17)10-16-6-2-3-7-16/h9,11,13H,2-8,10H2,1H3
InChIKeyAXZKDZNEDMCTBZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.32
Rot. Bonds5

About methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate

methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate (PubChem CID 71910389) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate
PubChem CID71910389
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate
SMILESCOC(=O)c1coc(S(=O)(=O)N2CCCC2CN2CCCC2)c1
InChIInChI=1S/C15H22N2O5S/c1-21-15(18)12-9-14(22-11-12)23(19,20)17-8-4-5-13(17)10-16-6-2-3-7-16/h9,11,13H,2-8,10H2,1H3
InChIKeyAXZKDZNEDMCTBZ-UHFFFAOYSA-N
XLogP1.32
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
methyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-3-carboxylate;hydrochloride
CID 120779109
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
CID 119989012
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
methyl 5-sulfamoylfuran-3-carboxylate
CID 122156795
methyl 5-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]furan-3-carboxylate
CID 104585751
[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 161255000
methyl 5-[2-(2-methoxyphenyl)piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120763083
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate?
The IUPAC name of methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate (CID 71910389) is methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate is COC(=O)c1coc(S(=O)(=O)N2CCCC2CN2CCCC2)c1.
What is the InChIKey of methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate?
The InChIKey is AXZKDZNEDMCTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-21-15(18)12-9-14(22-11-12)23(19,20)17-8-4-5-13(17)10-16-6-2-3-7-16/h9,11,13H,2-8,10H2,1H3.
What are the key properties of methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate?
methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylfuran-3-carboxylate is sourced from PubChem (CID 71910389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).