(3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one

C16H24N2O2 — CID 124894653

IUPAC(3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one
SMILESCC(C)(C)C1=C[C@@H]2CN=N[C@@]2(C(C)(C)C)C(=O)[C@]12CO2
InChIInChI=1S/C16H24N2O2/c1-13(2,3)11-7-10-8-17-18-16(10,14(4,5)6)12(19)15(11)9-20-15/h7,10H,8-9H2,1-6H3/t10-,15+,16-/m1/s1
InChIKeyOZXNBXFXQYOLPI-HPEXNQPKSA-N
MW276.38 g/mol
LogP3.18
Rot. Bonds

About (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one

(3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one (PubChem CID 124894653) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one.

Molecular Properties

Compound Name(3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one
PubChem CID124894653
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one
SMILESCC(C)(C)C1=C[C@@H]2CN=N[C@@]2(C(C)(C)C)C(=O)[C@]12CO2
InChIInChI=1S/C16H24N2O2/c1-13(2,3)11-7-10-8-17-18-16(10,14(4,5)6)12(19)15(11)9-20-15/h7,10H,8-9H2,1-6H3/t10-,15+,16-/m1/s1
InChIKeyOZXNBXFXQYOLPI-HPEXNQPKSA-N
XLogP3.18
TPSA54.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one?
The IUPAC name of (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one (CID 124894653) is (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one.
What is the SMILES notation for (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one?
The canonical SMILES for (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one is CC(C)(C)C1=C[C@@H]2CN=N[C@@]2(C(C)(C)C)C(=O)[C@]12CO2.
What is the InChIKey of (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one?
The InChIKey is OZXNBXFXQYOLPI-HPEXNQPKSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(2,3)11-7-10-8-17-18-16(10,14(4,5)6)12(19)15(11)9-20-15/h7,10H,8-9H2,1-6H3/t10-,15+,16-/m1/s1.
What are the key properties of (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one?
(3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one has a molecular weight of 276.38 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-5,7a-ditert-butylspiro[3,3a-dihydroindazole-6,2'-oxirane]-7-one is sourced from PubChem (CID 124894653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).