ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate

C13H19NO4 — CID 97300405

IUPACethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@@]12C=CC(=O)N[C@]1(O)CCCCC2
InChIInChI=1S/C13H19NO4/c1-2-18-11(16)12-7-4-3-5-8-13(12,17)14-10(15)6-9-12/h6,9,17H,2-5,7-8H2,1H3,(H,14,15)/t12-,13+/m1/s1
InChIKeyRAWDHZQWPHODNH-OLZOCXBDSA-N
MW253.30 g/mol
LogP0.87
Rot. Bonds2

About ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate

ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate (PubChem CID 97300405) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate
PubChem CID97300405
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@@]12C=CC(=O)N[C@]1(O)CCCCC2
InChIInChI=1S/C13H19NO4/c1-2-18-11(16)12-7-4-3-5-8-13(12,17)14-10(15)6-9-12/h6,9,17H,2-5,7-8H2,1H3,(H,14,15)/t12-,13+/m1/s1
InChIKeyRAWDHZQWPHODNH-OLZOCXBDSA-N
XLogP0.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate with MolForge

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Related Compounds

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ethyl (2R)-2-butanoyl-7-oxoazepane-2-carboxylate
CID 102070667
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
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ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate (CID 97300405) is ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate is CCOC(=O)[C@@]12C=CC(=O)N[C@]1(O)CCCCC2.
What is the InChIKey of ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
The InChIKey is RAWDHZQWPHODNH-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-18-11(16)12-7-4-3-5-8-13(12,17)14-10(15)6-9-12/h6,9,17H,2-5,7-8H2,1H3,(H,14,15)/t12-,13+/m1/s1.
What are the key properties of ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate?
ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 97300405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).