ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate

C11H19NO3 — CID 117272841

IUPACethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1CNC2CCOCC2C1
InChIInChI=1S/C11H19NO3/c1-2-15-11(13)8-5-9-7-14-4-3-10(9)12-6-8/h8-10,12H,2-7H2,1H3
InChIKeyLVPJRSJDVLKRGL-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.56
Rot. Bonds2

About ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate

ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate (PubChem CID 117272841) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate
PubChem CID117272841
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)C1CNC2CCOCC2C1
InChIInChI=1S/C11H19NO3/c1-2-15-11(13)8-5-9-7-14-4-3-10(9)12-6-8/h8-10,12H,2-7H2,1H3
InChIKeyLVPJRSJDVLKRGL-UHFFFAOYSA-N
XLogP0.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 167717775
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-3-carboxylic acid
CID 83817432
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 1-[(3R)-oxolan-3-yl]piperidine-4-carboxylate
CID 95355404
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
ethyl (3R)-morpholine-3-carboxylate
CID 46839508
ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819
ethyl 2-methyloxane-4-carboxylate
CID 131105017
ethyl (3R,4S)-3-aminooxane-4-carboxylate
CID 86709000

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate (CID 117272841) is ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate is CCOC(=O)C1CNC2CCOCC2C1.
What is the InChIKey of ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate?
The InChIKey is LVPJRSJDVLKRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-15-11(13)8-5-9-7-14-4-3-10(9)12-6-8/h8-10,12H,2-7H2,1H3.
What are the key properties of ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate?
ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,4a,5,7,8,8a-octahydro-1H-pyrano[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 117272841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).