methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate

C14H20N2O5S — CID 98775853

IUPACmethyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CN(C3CC3)C[C@@H]2C)o1
InChIInChI=1S/C14H20N2O5S/c1-9-7-16(10-3-4-10)8-11(9)15-22(18,19)13-6-5-12(21-13)14(17)20-2/h5-6,9-11,15H,3-4,7-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyYVISIMGZNPTCBQ-GXSJLCMTSA-N
MW328.39 g/mol
LogP0.83
Rot. Bonds5

About methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate

methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate (PubChem CID 98775853) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate
PubChem CID98775853
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Namemethyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CN(C3CC3)C[C@@H]2C)o1
InChIInChI=1S/C14H20N2O5S/c1-9-7-16(10-3-4-10)8-11(9)15-22(18,19)13-6-5-12(21-13)14(17)20-2/h5-6,9-11,15H,3-4,7-8H2,1-2H3/t9-,11+/m0/s1
InChIKeyYVISIMGZNPTCBQ-GXSJLCMTSA-N
XLogP0.83
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate (CID 98775853) is methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N[C@@H]2CN(C3CC3)C[C@@H]2C)o1.
What is the InChIKey of methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate?
The InChIKey is YVISIMGZNPTCBQ-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-9-7-16(10-3-4-10)8-11(9)15-22(18,19)13-6-5-12(21-13)14(17)20-2/h5-6,9-11,15H,3-4,7-8H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate?
methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3S,4S)-1-cyclopropyl-4-methylpyrrolidin-3-yl]sulfamoyl]furan-2-carboxylate is sourced from PubChem (CID 98775853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).