tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate

C13H23NO3 — CID 175095680

IUPACtert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1COCC2CCCCC21
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-9-16-8-10-6-4-5-7-11(10)14/h10-11H,4-9H2,1-3H3
InChIKeyVZFWDKCFBLXQIE-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.77
Rot. Bonds

About tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate

tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate (PubChem CID 175095680) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate
PubChem CID175095680
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1COCC2CCCCC21
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-9-16-8-10-6-4-5-7-11(10)14/h10-11H,4-9H2,1-3H3
InChIKeyVZFWDKCFBLXQIE-UHFFFAOYSA-N
XLogP2.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate (CID 175095680) is tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate is CC(C)(C)OC(=O)N1COCC2CCCCC21.
What is the InChIKey of tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate?
The InChIKey is VZFWDKCFBLXQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(15)14-9-16-8-10-6-4-5-7-11(10)14/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate?
tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]oxazine-1-carboxylate is sourced from PubChem (CID 175095680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).