tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate

C13H21NO6 — CID 122551099

IUPACtert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC([N+](=O)[O-])(C(O)C1)C(O)C2
InChIInChI=1S/C13H21NO6/c1-11(2,3)20-10(17)12-4-5-13(14(18)19,8(15)6-12)9(16)7-12/h8-9,15-16H,4-7H2,1-3H3
InChIKeyRJPQSJPWVDLBNX-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.64
Rot. Bonds2

About tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate

tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate (PubChem CID 122551099) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate
PubChem CID122551099
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nametert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CCC([N+](=O)[O-])(C(O)C1)C(O)C2
InChIInChI=1S/C13H21NO6/c1-11(2,3)20-10(17)12-4-5-13(14(18)19,8(15)6-12)9(16)7-12/h8-9,15-16H,4-7H2,1-3H3
InChIKeyRJPQSJPWVDLBNX-UHFFFAOYSA-N
XLogP0.64
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate (CID 122551099) is tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate is CC(C)(C)OC(=O)C12CCC([N+](=O)[O-])(C(O)C1)C(O)C2.
What is the InChIKey of tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is RJPQSJPWVDLBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-11(2,3)20-10(17)12-4-5-13(14(18)19,8(15)6-12)9(16)7-12/h8-9,15-16H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate?
tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dihydroxy-4-nitrobicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 122551099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).