3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C11H19NO — CID 13301165

IUPAC3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCC(C)(C)C1=NOC2CCCCC12
InChIInChI=1S/C11H19NO/c1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h8-9H,4-7H2,1-3H3
InChIKeyXNGZFBGKHAJCKV-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.98
Rot. Bonds

About 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 13301165) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID13301165
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCC(C)(C)C1=NOC2CCCCC12
InChIInChI=1S/C11H19NO/c1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h8-9H,4-7H2,1-3H3
InChIKeyXNGZFBGKHAJCKV-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 13301165) is 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is CC(C)(C)C1=NOC2CCCCC12.
What is the InChIKey of 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is XNGZFBGKHAJCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2,3)10-8-6-4-5-7-9(8)13-12-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 181.28 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 13301165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).