ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate

C17H22N2O3 — CID 166307116

IUPACethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1N1CC[C@@H]3CC[C@@H]31)CCOC2
InChIInChI=1S/C17H22N2O3/c1-2-22-17(20)13-9-12-10-21-8-6-14(12)18-16(13)19-7-5-11-3-4-15(11)19/h9,11,15H,2-8,10H2,1H3/t11-,15-/m0/s1
InChIKeyGOIMNLXTNWZUPS-NHYWBVRUSA-N
MW302.37 g/mol
LogP2.32
Rot. Bonds3

About ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate

ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate (PubChem CID 166307116) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
PubChem CID166307116
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1N1CC[C@@H]3CC[C@@H]31)CCOC2
InChIInChI=1S/C17H22N2O3/c1-2-22-17(20)13-9-12-10-21-8-6-14(12)18-16(13)19-7-5-11-3-4-15(11)19/h9,11,15H,2-8,10H2,1H3/t11-,15-/m0/s1
InChIKeyGOIMNLXTNWZUPS-NHYWBVRUSA-N
XLogP2.32
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate (CID 166307116) is ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(nc1N1CC[C@@H]3CC[C@@H]31)CCOC2.
What is the InChIKey of ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
The InChIKey is GOIMNLXTNWZUPS-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-22-17(20)13-9-12-10-21-8-6-14(12)18-16(13)19-7-5-11-3-4-15(11)19/h9,11,15H,2-8,10H2,1H3/t11-,15-/m0/s1.
What are the key properties of ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate?
ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5S)-2-azabicyclo[3.2.0]heptan-2-yl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 166307116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).