methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate

C14H22N2O5S — CID 120876944

IUPACmethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C14H22N2O5S/c1-9-11(13(17)20-4)12(10(2)21-9)22(18,19)16-6-5-14(3,7-15)8-16/h5-8,15H2,1-4H3
InChIKeyCCDQPNBVCBJJNU-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.04
Rot. Bonds4

About methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate

methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (PubChem CID 120876944) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
PubChem CID120876944
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Namemethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C14H22N2O5S/c1-9-11(13(17)20-4)12(10(2)21-9)22(18,19)16-6-5-14(3,7-15)8-16/h5-8,15H2,1-4H3
InChIKeyCCDQPNBVCBJJNU-UHFFFAOYSA-N
XLogP1.04
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
CID 120777305
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate
CID 120777652
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
CID 120777942
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
CID 120778036
methyl 2,5-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]sulfonylfuran-3-carboxylate
CID 104975083
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 120778035
methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55692045
[1-(2,6-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777089
methyl 4-[4-(1-cyanocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961270
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961398

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate (CID 120876944) is methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC(C)(CN)C1.
What is the InChIKey of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
The InChIKey is CCDQPNBVCBJJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-9-11(13(17)20-4)12(10(2)21-9)22(18,19)16-6-5-14(3,7-15)8-16/h5-8,15H2,1-4H3.
What are the key properties of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate?
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 120876944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).