tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate

C15H25NO4 — CID 10446561

IUPACtert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate
SMILESCOC1O[C@H]2/C=C\CCCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-13(17)16-11-9-7-5-6-8-10-12(11)19-14(16)18-4/h8,10-12,14H,5-7,9H2,1-4H3/b10-8-/t11-,12+,14?/m1/s1
InChIKeyLEVCRAHFHLHRKE-OPUPJPLLSA-N
MW283.37 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate

tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate (PubChem CID 10446561) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate
PubChem CID10446561
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate
SMILESCOC1O[C@H]2/C=C\CCCC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-15(2,3)20-13(17)16-11-9-7-5-6-8-10-12(11)19-14(16)18-4/h8,10-12,14H,5-7,9H2,1-4H3/b10-8-/t11-,12+,14?/m1/s1
InChIKeyLEVCRAHFHLHRKE-OPUPJPLLSA-N
XLogP3.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S,5S)-5-(cyclopenten-1-yl)-4-[(2-methylpropan-2-yl)oxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 11099856
tert-butyl (3aR,7aS)-2-methoxy-3a,4,5,7a-tetrahydro-2H-1,3-benzoxazole-3-carboxylate
CID 10083697
tert-butyl (3aR,6aS)-2-methoxy-2,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazole-3-carboxylate
CID 10421812
(8Z,10S,10aR)-10-(methoxymethoxy)-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 10561263
(4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-3-(methoxymethyl)-1,3-oxazolidin-2-one
CID 10693074
tert-butyl (4S,5R)-5-(cyclopenten-1-yl)-4-[(2-methylpropan-2-yl)oxymethyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10947772
tert-butyl (4S)-4-[(E,1R)-1-(methoxymethoxy)hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11027291
tert-butyl (4S)-4-[(1R,2E)-1-(methoxymethoxy)trideca-2,12-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11247650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate?
The IUPAC name of tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate (CID 10446561) is tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate is COC1O[C@H]2/C=C\CCCC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate?
The InChIKey is LEVCRAHFHLHRKE-OPUPJPLLSA-N. The full InChI is InChI=1S/C15H25NO4/c1-15(2,3)20-13(17)16-11-9-7-5-6-8-10-12(11)19-14(16)18-4/h8,10-12,14H,5-7,9H2,1-4H3/b10-8-/t11-,12+,14?/m1/s1.
What are the key properties of tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate?
tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,8Z,9aS)-2-methoxy-3a,4,5,6,7,9a-hexahydro-2H-cycloocta[d][1,3]oxazole-3-carboxylate is sourced from PubChem (CID 10446561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).