5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

C11H19NO — CID 139495047

IUPAC5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC(C)(C)C1CCC2OC=NC2C1
InChIInChI=1S/C11H19NO/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10/h7-10H,4-6H2,1-3H3
InChIKeyZHYVXWTWTXWETK-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.63
Rot. Bonds

About 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (PubChem CID 139495047) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
PubChem CID139495047
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC(C)(C)C1CCC2OC=NC2C1
InChIInChI=1S/C11H19NO/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10/h7-10H,4-6H2,1-3H3
InChIKeyZHYVXWTWTXWETK-UHFFFAOYSA-N
XLogP2.63
TPSA21.59 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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (CID 139495047) is 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is CC(C)(C)C1CCC2OC=NC2C1.
What is the InChIKey of 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The InChIKey is ZHYVXWTWTXWETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2,3)8-4-5-10-9(6-8)12-7-13-10/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole has a molecular weight of 181.28 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is sourced from PubChem (CID 139495047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).