methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

C12H18N2O5S — CID 2810186

IUPACmethyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C
InChIInChI=1S/C12H18N2O5S/c1-13-10(12(16)19-2)3-4-11(13)20(17,18)14-7-5-9(15)6-8-14/h3-4,9,15H,5-8H2,1-2H3
InChIKeyPZOPMNWHCYCCBI-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.04
Rot. Bonds3

About methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 2810186) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID2810186
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C
InChIInChI=1S/C12H18N2O5S/c1-13-10(12(16)19-2)3-4-11(13)20(17,18)14-7-5-9(15)6-8-14/h3-4,9,15H,5-8H2,1-2H3
InChIKeyPZOPMNWHCYCCBI-UHFFFAOYSA-N
XLogP-0.04
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (CID 2810186) is methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)n1C.
What is the InChIKey of methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is PZOPMNWHCYCCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-13-10(12(16)19-2)3-4-11(13)20(17,18)14-7-5-9(15)6-8-14/h3-4,9,15H,5-8H2,1-2H3.
What are the key properties of methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 302.35 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2810186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).