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

C13H23N3O5S — CID 167416229

IUPAC3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCON(C)S(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C13H23N3O5S/c1-12(2,3)10-9-7-6-8-13(9,21-14-10)11(17)15-22(18,19)16(4)20-5/h9H,6-8H2,1-5H3,(H,15,17)
InChIKeyLJSYDAIGYWGXNE-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.81
Rot. Bonds4

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

3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (PubChem CID 167416229) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
PubChem CID167416229
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCON(C)S(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C13H23N3O5S/c1-12(2,3)10-9-7-6-8-13(9,21-14-10)11(17)15-22(18,19)16(4)20-5/h9H,6-8H2,1-5H3,(H,15,17)
InChIKeyLJSYDAIGYWGXNE-UHFFFAOYSA-N
XLogP0.81
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The IUPAC name of 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (CID 167416229) is 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is CON(C)S(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2.
What is the InChIKey of 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The InChIKey is LJSYDAIGYWGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-12(2,3)10-9-7-6-8-13(9,21-14-10)11(17)15-22(18,19)16(4)20-5/h9H,6-8H2,1-5H3,(H,15,17).
What are the key properties of 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[methoxy(methyl)sulfamoyl]-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is sourced from PubChem (CID 167416229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).