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

C12H20N2O4S — CID 167416133

IUPAC3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCC(C)(C)C1=NOC2(C(=O)NS(C)(=O)=O)CCCC12
InChIInChI=1S/C12H20N2O4S/c1-11(2,3)9-8-6-5-7-12(8,18-13-9)10(15)14-19(4,16)17/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyIBHHDWZJHREGMO-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.03
Rot. Bonds2

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

3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (PubChem CID 167416133) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
PubChem CID167416133
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCC(C)(C)C1=NOC2(C(=O)NS(C)(=O)=O)CCCC12
InChIInChI=1S/C12H20N2O4S/c1-11(2,3)9-8-6-5-7-12(8,18-13-9)10(15)14-19(4,16)17/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyIBHHDWZJHREGMO-UHFFFAOYSA-N
XLogP1.03
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The IUPAC name of 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (CID 167416133) is 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The canonical SMILES for 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is CC(C)(C)C1=NOC2(C(=O)NS(C)(=O)=O)CCCC12.
What is the InChIKey of 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The InChIKey is IBHHDWZJHREGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-11(2,3)9-8-6-5-7-12(8,18-13-9)10(15)14-19(4,16)17/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide has a molecular weight of 288.37 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is sourced from PubChem (CID 167416133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).