ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate

C15H18N2O4 — CID 11197029

IUPACethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1N2[C@@H](OC)CC(=O)C[C@@]12c1ccccn1
InChIInChI=1S/C15H18N2O4/c1-3-21-14(19)13-15(11-6-4-5-7-16-11)9-10(18)8-12(20-2)17(13)15/h4-7,12-13H,3,8-9H2,1-2H3/t12-,13-,15+,17?/m0/s1
InChIKeyFIBTVIBFKFJTAO-GIQNDGMDSA-N
MW290.32 g/mol
LogP0.86
Rot. Bonds4

About ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate

ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 11197029) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID11197029
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1N2[C@@H](OC)CC(=O)C[C@@]12c1ccccn1
InChIInChI=1S/C15H18N2O4/c1-3-21-14(19)13-15(11-6-4-5-7-16-11)9-10(18)8-12(20-2)17(13)15/h4-7,12-13H,3,8-9H2,1-2H3/t12-,13-,15+,17?/m0/s1
InChIKeyFIBTVIBFKFJTAO-GIQNDGMDSA-N
XLogP0.86
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate (CID 11197029) is ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@@H]1N2[C@@H](OC)CC(=O)C[C@@]12c1ccccn1.
What is the InChIKey of ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is FIBTVIBFKFJTAO-GIQNDGMDSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-21-14(19)13-15(11-6-4-5-7-16-11)9-10(18)8-12(20-2)17(13)15/h4-7,12-13H,3,8-9H2,1-2H3/t12-,13-,15+,17?/m0/s1.
What are the key properties of ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S,7R)-2-methoxy-4-oxo-6-pyridin-2-yl-1-azabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 11197029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).