3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide

C12H19N3O4S — CID 166662618

IUPAC3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCC1=NOC2(C(=O)NS(=O)(=O)N3CCCC3)CCCC12
InChIInChI=1S/C12H19N3O4S/c1-9-10-5-4-6-12(10,19-13-9)11(16)14-20(17,18)15-7-2-3-8-15/h10H,2-8H2,1H3,(H,14,16)
InChIKeyZCKJCLYTKKKKKX-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.39
Rot. Bonds3

About 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide

3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (PubChem CID 166662618) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.

Molecular Properties

Compound Name3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
PubChem CID166662618
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCC1=NOC2(C(=O)NS(=O)(=O)N3CCCC3)CCCC12
InChIInChI=1S/C12H19N3O4S/c1-9-10-5-4-6-12(10,19-13-9)11(16)14-20(17,18)15-7-2-3-8-15/h10H,2-8H2,1H3,(H,14,16)
InChIKeyZCKJCLYTKKKKKX-UHFFFAOYSA-N
XLogP0.39
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The IUPAC name of 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (CID 166662618) is 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.
What is the SMILES notation for 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The canonical SMILES for 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is CC1=NOC2(C(=O)NS(=O)(=O)N3CCCC3)CCCC12.
What is the InChIKey of 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The InChIKey is ZCKJCLYTKKKKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-10-5-4-6-12(10,19-13-9)11(16)14-20(17,18)15-7-2-3-8-15/h10H,2-8H2,1H3,(H,14,16).
What are the key properties of 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is sourced from PubChem (CID 166662618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).