tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate

C12H21NO4 — CID 178195379

IUPACtert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CO[C@H]2COCC[C@H]2N1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(14)9-6-16-10-7-15-5-4-8(10)13-9/h8-10,13H,4-7H2,1-3H3/t8-,9?,10+/m1/s1
InChIKeyIRDFDLLKCTXSQL-FIBVVXLUSA-N
MW243.30 g/mol
LogP0.47
Rot. Bonds1

About tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate

tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate (PubChem CID 178195379) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate
PubChem CID178195379
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CO[C@H]2COCC[C@H]2N1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(14)9-6-16-10-7-15-5-4-8(10)13-9/h8-10,13H,4-7H2,1-3H3/t8-,9?,10+/m1/s1
InChIKeyIRDFDLLKCTXSQL-FIBVVXLUSA-N
XLogP0.47
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate with MolForge

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Related Compounds

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tert-butyl 7-oxa-1-azaspiro[3.5]nonane-2-carboxylate
CID 167720735
4,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-azasilepane-2-carboxylic acid
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tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
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CID 78131880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate?
The IUPAC name of tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate (CID 178195379) is tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate is CC(C)(C)OC(=O)C1CO[C@H]2COCC[C@H]2N1.
What is the InChIKey of tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate?
The InChIKey is IRDFDLLKCTXSQL-FIBVVXLUSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(14)9-6-16-10-7-15-5-4-8(10)13-9/h8-10,13H,4-7H2,1-3H3/t8-,9?,10+/m1/s1.
What are the key properties of tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate?
tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 178195379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).