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

C12H21N3O4S — CID 167416080

IUPAC3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCNS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C12H21N3O4S/c1-11(2,3)9-8-6-5-7-12(8,19-14-9)10(16)15-20(17,18)13-4/h8,13H,5-7H2,1-4H3,(H,15,16)
InChIKeyBSUXNWCJCPBEBL-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.54
Rot. Bonds3

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

3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (PubChem CID 167416080) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
PubChem CID167416080
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCNS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C12H21N3O4S/c1-11(2,3)9-8-6-5-7-12(8,19-14-9)10(16)15-20(17,18)13-4/h8,13H,5-7H2,1-4H3,(H,15,16)
InChIKeyBSUXNWCJCPBEBL-UHFFFAOYSA-N
XLogP0.54
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-(3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate
CID 166662501
N-ethylsulfonyl-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 166662505
3-methyl-N-(propan-2-ylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 166662547
N-(dimethylsulfamoyl)-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 166662548
3-methyl-N-sulfamoyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 166662552
N-[methoxy(methyl)sulfamoyl]-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 166662617
3-methyl-N-pyrrolidin-1-ylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 166662618
3-methyl-N-methylsulfonyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 166662665
3-Methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 166662711
3-tert-butyl-N-[methyl(propan-2-yl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 167416026
3-tert-butyl-N-sulfamoyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 167416039
N-[methyl(methylsulfonyl)sulfamoyl]-3-propan-2-yl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 167416078

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The IUPAC name of 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (CID 167416080) is 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is CNS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2.
What is the InChIKey of 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The InChIKey is BSUXNWCJCPBEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-11(2,3)9-8-6-5-7-12(8,19-14-9)10(16)15-20(17,18)13-4/h8,13H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide has a molecular weight of 303.38 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is sourced from PubChem (CID 167416080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).