(3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole

C11H19NO — CID 102051680

IUPAC(3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
SMILESCN1O[C@H](C(C)(C)C)C2=CCC[C@H]21
InChIInChI=1S/C11H19NO/c1-11(2,3)10-8-6-5-7-9(8)12(4)13-10/h6,9-10H,5,7H2,1-4H3/t9-,10+/m1/s1
InChIKeyCAIMDZPDQFSWGO-ZJUUUORDSA-N
MW181.28 g/mol
LogP2.37
Rot. Bonds

About (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole

(3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole (PubChem CID 102051680) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
PubChem CID102051680
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
SMILESCN1O[C@H](C(C)(C)C)C2=CCC[C@H]21
InChIInChI=1S/C11H19NO/c1-11(2,3)10-8-6-5-7-9(8)12(4)13-10/h6,9-10H,5,7H2,1-4H3/t9-,10+/m1/s1
InChIKeyCAIMDZPDQFSWGO-ZJUUUORDSA-N
XLogP2.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 10061373
2-[(4aS,6S,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N,2-trimethylpropan-1-amine
CID 11909373
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Frequently Asked Questions

What is the IUPAC name of (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole (CID 102051680) is (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole is CN1O[C@H](C(C)(C)C)C2=CCC[C@H]21.
What is the InChIKey of (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole?
The InChIKey is CAIMDZPDQFSWGO-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2,3)10-8-6-5-7-9(8)12(4)13-10/h6,9-10H,5,7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole?
(3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole has a molecular weight of 181.28 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 102051680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).