ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate

C13H17NO3 — CID 58946037

IUPACethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2cccnc2[C@@H](O)C1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)10-6-5-9-4-3-7-14-12(9)11(15)8-10/h3-4,7,10-11,15H,2,5-6,8H2,1H3/t10-,11+/m1/s1
InChIKeyUKQPYHABDRIKHR-MNOVXSKESA-N
MW235.28 g/mol
LogP1.63
Rot. Bonds2

About ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate

ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate (PubChem CID 58946037) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate
PubChem CID58946037
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate
SMILESCCOC(=O)[C@@H]1CCc2cccnc2[C@@H](O)C1
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)10-6-5-9-4-3-7-14-12(9)11(15)8-10/h3-4,7,10-11,15H,2,5-6,8H2,1H3/t10-,11+/m1/s1
InChIKeyUKQPYHABDRIKHR-MNOVXSKESA-N
XLogP1.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate?
The IUPAC name of ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate (CID 58946037) is ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate?
The canonical SMILES for ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate is CCOC(=O)[C@@H]1CCc2cccnc2[C@@H](O)C1.
What is the InChIKey of ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate?
The InChIKey is UKQPYHABDRIKHR-MNOVXSKESA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-13(16)10-6-5-9-4-3-7-14-12(9)11(15)8-10/h3-4,7,10-11,15H,2,5-6,8H2,1H3/t10-,11+/m1/s1.
What are the key properties of ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate?
ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R,9S)-9-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-7-carboxylate is sourced from PubChem (CID 58946037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).