ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate

C11H17NO2 — CID 170356925

IUPACethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CCCN=C1CCC2
InChIInChI=1S/C11H17NO2/c1-2-14-10(13)11-6-3-5-9(11)12-8-4-7-11/h2-8H2,1H3
InChIKeyBDKVHDMSUAKSPE-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.95
Rot. Bonds2

About ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 170356925) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID170356925
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CCCN=C1CCC2
InChIInChI=1S/C11H17NO2/c1-2-14-10(13)11-6-3-5-9(11)12-8-4-7-11/h2-8H2,1H3
InChIKeyBDKVHDMSUAKSPE-UHFFFAOYSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate (CID 170356925) is ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)C12CCCN=C1CCC2.
What is the InChIKey of ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is BDKVHDMSUAKSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-14-10(13)11-6-3-5-9(11)12-8-4-7-11/h2-8H2,1H3.
What are the key properties of ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5,6,7-hexahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 170356925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).