methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate

C12H18N2O5S — CID 119989012

IUPACmethyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2CN)oc1C
InChIInChI=1S/C12H18N2O5S/c1-8-10(12(15)18-2)6-11(19-8)20(16,17)14-5-3-4-9(14)7-13/h6,9H,3-5,7,13H2,1-2H3
InChIKeyWMYBXRTUJXQQBW-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.49
Rot. Bonds4

About methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate

methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate (PubChem CID 119989012) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
PubChem CID119989012
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2CN)oc1C
InChIInChI=1S/C12H18N2O5S/c1-8-10(12(15)18-2)6-11(19-8)20(16,17)14-5-3-4-9(14)7-13/h6,9H,3-5,7,13H2,1-2H3
InChIKeyWMYBXRTUJXQQBW-UHFFFAOYSA-N
XLogP0.49
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

(2S,3S)-1-(4-methoxycarbonyl-5-methylfuran-2-yl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105260
methyl 5-(4-aminopiperidin-1-yl)sulfonyl-2-methylfuran-3-carboxylate
CID 119959348
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120874742
methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991348
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
methyl 5-[2-(4-ethylphenyl)piperazin-1-yl]sulfonyl-2-methylfuran-3-carboxylate;hydrochloride
CID 120765513
methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate
CID 120584747

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate (CID 119989012) is methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCC2CN)oc1C.
What is the InChIKey of methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate?
The InChIKey is WMYBXRTUJXQQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-10(12(15)18-2)6-11(19-8)20(16,17)14-5-3-4-9(14)7-13/h6,9H,3-5,7,13H2,1-2H3.
What are the key properties of methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate?
methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate has a molecular weight of 302.35 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate is sourced from PubChem (CID 119989012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).