ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate

C11H17NO3 — CID 142638236

IUPACethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC1(CO1)C2
InChIInChI=1S/C11H17NO3/c1-2-14-10(13)12-8-3-4-9(12)6-11(5-8)7-15-11/h8-9H,2-7H2,1H3
InChIKeyIWVLQBTUWRCXID-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.54
Rot. Bonds1

About ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate

ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate (PubChem CID 142638236) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate.

Molecular Properties

Compound Nameethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
PubChem CID142638236
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC1(CO1)C2
InChIInChI=1S/C11H17NO3/c1-2-14-10(13)12-8-3-4-9(12)6-11(5-8)7-15-11/h8-9H,2-7H2,1H3
InChIKeyIWVLQBTUWRCXID-UHFFFAOYSA-N
XLogP1.54
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The IUPAC name of ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate (CID 142638236) is ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate.
What is the SMILES notation for ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The canonical SMILES for ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate is CCOC(=O)N1C2CCC1CC1(CO1)C2.
What is the InChIKey of ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
The InChIKey is IWVLQBTUWRCXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-14-10(13)12-8-3-4-9(12)6-11(5-8)7-15-11/h8-9H,2-7H2,1H3.
What are the key properties of ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate?
ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate is sourced from PubChem (CID 142638236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).