[(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate

C12H20N2O3 — CID 23308833

IUPAC[(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate
SMILESCC(=O)ON1C(C)(C)[C@H]2CC[C@@]1(C)/C(=N\O)C2
InChIInChI=1S/C12H20N2O3/c1-8(15)17-14-11(2,3)9-5-6-12(14,4)10(7-9)13-16/h9,16H,5-7H2,1-4H3/b13-10-/t9-,12-/m0/s1
InChIKeyBSDUYRJFVXDWNM-ZDIZLJBNSA-N
MW240.30 g/mol
LogP1.95
Rot. Bonds1

About [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate

[(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate (PubChem CID 23308833) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate
PubChem CID23308833
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name[(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate
SMILESCC(=O)ON1C(C)(C)[C@H]2CC[C@@]1(C)/C(=N\O)C2
InChIInChI=1S/C12H20N2O3/c1-8(15)17-14-11(2,3)9-5-6-12(14,4)10(7-9)13-16/h9,16H,5-7H2,1-4H3/b13-10-/t9-,12-/m0/s1
InChIKeyBSDUYRJFVXDWNM-ZDIZLJBNSA-N
XLogP1.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate?
The IUPAC name of [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate (CID 23308833) is [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate.
What is the SMILES notation for [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate?
The canonical SMILES for [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate is CC(=O)ON1C(C)(C)[C@H]2CC[C@@]1(C)/C(=N\O)C2.
What is the InChIKey of [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate?
The InChIKey is BSDUYRJFVXDWNM-ZDIZLJBNSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(15)17-14-11(2,3)9-5-6-12(14,4)10(7-9)13-16/h9,16H,5-7H2,1-4H3/b13-10-/t9-,12-/m0/s1.
What are the key properties of [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate?
[(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate has a molecular weight of 240.30 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6Z)-6-hydroxyimino-1,3,3-trimethyl-2-azabicyclo[2.2.2]octan-2-yl] acetate is sourced from PubChem (CID 23308833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).