ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate

C11H17NO3 — CID 23267473

IUPACethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)[C@H]1CN2CCC[C@@H](C2)C1=O
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)9-7-12-5-3-4-8(6-12)10(9)13/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyIFTKXRDOJNFOGQ-IUCAKERBSA-N
MW211.26 g/mol
LogP0.46
Rot. Bonds2

About ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate

ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 23267473) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID23267473
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)[C@H]1CN2CCC[C@@H](C2)C1=O
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)9-7-12-5-3-4-8(6-12)10(9)13/h8-9H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyIFTKXRDOJNFOGQ-IUCAKERBSA-N
XLogP0.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate (CID 23267473) is ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate is CCOC(=O)[C@H]1CN2CCC[C@@H](C2)C1=O.
What is the InChIKey of ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is IFTKXRDOJNFOGQ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-15-11(14)9-7-12-5-3-4-8(6-12)10(9)13/h8-9H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 23267473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).