(1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C11H14N2O3 — CID 135404692

IUPAC(1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)C=[N+]=[N-])OC2=O
InChIInChI=1S/C11H14N2O3/c1-9(2)10(3)4-5-11(9,16-8(10)15)7(14)6-13-12/h6H,4-5H2,1-3H3/t10-,11+/m0/s1
InChIKeyNIJRQSGTUHFIOL-WDEREUQCSA-N
MW222.24 g/mol
LogP0.98
Rot. Bonds2

About (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 135404692) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID135404692
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)C=[N+]=[N-])OC2=O
InChIInChI=1S/C11H14N2O3/c1-9(2)10(3)4-5-11(9,16-8(10)15)7(14)6-13-12/h6H,4-5H2,1-3H3/t10-,11+/m0/s1
InChIKeyNIJRQSGTUHFIOL-WDEREUQCSA-N
XLogP0.98
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 135404692) is (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)[C@@]2(C)CC[C@]1(C(=O)C=[N+]=[N-])OC2=O.
What is the InChIKey of (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is NIJRQSGTUHFIOL-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-9(2)10(3)4-5-11(9,16-8(10)15)7(14)6-13-12/h6H,4-5H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 222.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(2-diazoacetyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 135404692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).