tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate

C16H27NO3 — CID 144754819

IUPACtert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
SMILESC=C1CCC[C@H]2OCCN(C(=O)OC(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C16H27NO3/c1-12-6-5-7-14-13(9-8-12)17(10-11-19-14)15(18)20-16(2,3)4/h13-14H,1,5-11H2,2-4H3/t13-,14-/m1/s1
InChIKeyBDRDOXNBDXDMBP-ZIAGYGMSSA-N
MW281.40 g/mol
LogP3.51
Rot. Bonds

About tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate

tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate (PubChem CID 144754819) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
PubChem CID144754819
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
SMILESC=C1CCC[C@H]2OCCN(C(=O)OC(C)(C)C)[C@@H]2CC1
InChIInChI=1S/C16H27NO3/c1-12-6-5-7-14-13(9-8-12)17(10-11-19-14)15(18)20-16(2,3)4/h13-14H,1,5-11H2,2-4H3/t13-,14-/m1/s1
InChIKeyBDRDOXNBDXDMBP-ZIAGYGMSSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate?
The IUPAC name of tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate (CID 144754819) is tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate?
The canonical SMILES for tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate is C=C1CCC[C@H]2OCCN(C(=O)OC(C)(C)C)[C@@H]2CC1.
What is the InChIKey of tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate?
The InChIKey is BDRDOXNBDXDMBP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12-6-5-7-14-13(9-8-12)17(10-11-19-14)15(18)20-16(2,3)4/h13-14H,1,5-11H2,2-4H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate?
tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 144754819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).