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

C13H22N2O2 — CID 167416200

IUPAC3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCCNC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C13H22N2O2/c1-5-14-11(16)13-8-6-7-9(13)10(15-17-13)12(2,3)4/h9H,5-8H2,1-4H3,(H,14,16)
InChIKeyIHAQUHVLCMXWHJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.09
Rot. Bonds2

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

3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (PubChem CID 167416200) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
PubChem CID167416200
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESCCNC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C13H22N2O2/c1-5-14-11(16)13-8-6-7-9(13)10(15-17-13)12(2,3)4/h9H,5-8H2,1-4H3,(H,14,16)
InChIKeyIHAQUHVLCMXWHJ-UHFFFAOYSA-N
XLogP2.09
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The IUPAC name of 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (CID 167416200) is 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The canonical SMILES for 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is CCNC(=O)C12CCCC1C(C(C)(C)C)=NO2.
What is the InChIKey of 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The InChIKey is IHAQUHVLCMXWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-14-11(16)13-8-6-7-9(13)10(15-17-13)12(2,3)4/h9H,5-8H2,1-4H3,(H,14,16).
What are the key properties of 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide has a molecular weight of 238.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-ethyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is sourced from PubChem (CID 167416200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).