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

C13H19N3O5S — CID 2809929

IUPACmethyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)n1C
InChIInChI=1S/C13H19N3O5S/c1-15-10(13(18)21-2)3-4-11(15)22(19,20)16-7-5-9(6-8-16)12(14)17/h3-4,9H,5-8H2,1-2H3,(H2,14,17)
InChIKeyGKRYDJDOJUZGPY-UHFFFAOYSA-N
MW329.38 g/mol
LogP-0.30
Rot. Bonds4

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

methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 2809929) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID2809929
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Namemethyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)n1C
InChIInChI=1S/C13H19N3O5S/c1-15-10(13(18)21-2)3-4-11(15)22(19,20)16-7-5-9(6-8-16)12(14)17/h3-4,9H,5-8H2,1-2H3,(H2,14,17)
InChIKeyGKRYDJDOJUZGPY-UHFFFAOYSA-N
XLogP-0.30
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (CID 2809929) is methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)n1C.
What is the InChIKey of methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is GKRYDJDOJUZGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-15-10(13(18)21-2)3-4-11(15)22(19,20)16-7-5-9(6-8-16)12(14)17/h3-4,9H,5-8H2,1-2H3,(H2,14,17).
What are the key properties of methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 329.38 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-carbamoylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2809929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).