ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate

C10H16N2O3 — CID 58346840

IUPACethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(=NO)C2
InChIInChI=1S/C10H16N2O3/c1-2-15-10(13)12-8-3-4-9(12)6-7(5-8)11-14/h8-9,14H,2-6H2,1H3
InChIKeySDLBHOGGFJNICI-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.60
Rot. Bonds1

About ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58346840) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58346840
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(=NO)C2
InChIInChI=1S/C10H16N2O3/c1-2-15-10(13)12-8-3-4-9(12)6-7(5-8)11-14/h8-9,14H,2-6H2,1H3
InChIKeySDLBHOGGFJNICI-UHFFFAOYSA-N
XLogP1.60
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58346840) is ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(=NO)C2.
What is the InChIKey of ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SDLBHOGGFJNICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-15-10(13)12-8-3-4-9(12)6-7(5-8)11-14/h8-9,14H,2-6H2,1H3.
What are the key properties of ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58346840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).