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

C9H14N2O4S — CID 166662665

IUPAC3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCC1=NOC2(C(=O)NS(C)(=O)=O)CCCC12
InChIInChI=1S/C9H14N2O4S/c1-6-7-4-3-5-9(7,15-10-6)8(12)11-16(2,13)14/h7H,3-5H2,1-2H3,(H,11,12)
InChIKeyOVPUADHAAANUPW-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.01
Rot. Bonds2

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

3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (PubChem CID 166662665) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.

Molecular Properties

Compound Name3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
PubChem CID166662665
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCC1=NOC2(C(=O)NS(C)(=O)=O)CCCC12
InChIInChI=1S/C9H14N2O4S/c1-6-7-4-3-5-9(7,15-10-6)8(12)11-16(2,13)14/h7H,3-5H2,1-2H3,(H,11,12)
InChIKeyOVPUADHAAANUPW-UHFFFAOYSA-N
XLogP0.01
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The IUPAC name of 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (CID 166662665) is 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.
What is the SMILES notation for 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The canonical SMILES for 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is CC1=NOC2(C(=O)NS(C)(=O)=O)CCCC12.
What is the InChIKey of 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The InChIKey is OVPUADHAAANUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-6-7-4-3-5-9(7,15-10-6)8(12)11-16(2,13)14/h7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide has a molecular weight of 246.29 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is sourced from PubChem (CID 166662665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).