ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate

C13H22N2O5S — CID 167416135

IUPACethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate
SMILESCCOS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C13H22N2O5S/c1-5-19-21(17,18)15-11(16)13-8-6-7-9(13)10(14-20-13)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyXZXWJZLDCYETKF-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.36
Rot. Bonds4

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

ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate (PubChem CID 167416135) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate.

Molecular Properties

Compound Nameethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate
PubChem CID167416135
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nameethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate
SMILESCCOS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C13H22N2O5S/c1-5-19-21(17,18)15-11(16)13-8-6-7-9(13)10(14-20-13)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyXZXWJZLDCYETKF-UHFFFAOYSA-N
XLogP1.36
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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
3-tert-butyl-N-(methylsulfamoyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
CID 167416080

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate?
The IUPAC name of ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate (CID 167416135) is ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate.
What is the SMILES notation for ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate?
The canonical SMILES for ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate is CCOS(=O)(=O)NC(=O)C12CCCC1C(C(C)(C)C)=NO2.
What is the InChIKey of ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate?
The InChIKey is XZXWJZLDCYETKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-5-19-21(17,18)15-11(16)13-8-6-7-9(13)10(14-20-13)12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate?
ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate has a molecular weight of 318.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carbonyl)sulfamate is sourced from PubChem (CID 167416135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).