7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C12H23NO — CID 155470193

IUPAC7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCC(C)(C)C1CCC2NCCOC2C1
InChIInChI=1S/C12H23NO/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h9-11,13H,4-8H2,1-3H3
InChIKeyKAGKJCYSMVQJJP-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.19
Rot. Bonds

About 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 155470193) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID155470193
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCC(C)(C)C1CCC2NCCOC2C1
InChIInChI=1S/C12H23NO/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h9-11,13H,4-8H2,1-3H3
InChIKeyKAGKJCYSMVQJJP-UHFFFAOYSA-N
XLogP2.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 155470193) is 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is CC(C)(C)C1CCC2NCCOC2C1.
What is the InChIKey of 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is KAGKJCYSMVQJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 197.32 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 155470193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).