ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate

C14H23NO2 — CID 65320156

IUPACethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate
SMILESC=C(CN1CCCC2CCCC21)C(=O)OCC
InChIInChI=1S/C14H23NO2/c1-3-17-14(16)11(2)10-15-9-5-7-12-6-4-8-13(12)15/h12-13H,2-10H2,1H3
InChIKeyOAESPZCGHXVBFM-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate

ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate (PubChem CID 65320156) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate
PubChem CID65320156
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate
SMILESC=C(CN1CCCC2CCCC21)C(=O)OCC
InChIInChI=1S/C14H23NO2/c1-3-17-14(16)11(2)10-15-9-5-7-12-6-4-8-13(12)15/h12-13H,2-10H2,1H3
InChIKeyOAESPZCGHXVBFM-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate (CID 65320156) is ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate is C=C(CN1CCCC2CCCC21)C(=O)OCC.
What is the InChIKey of ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate?
The InChIKey is OAESPZCGHXVBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-17-14(16)11(2)10-15-9-5-7-12-6-4-8-13(12)15/h12-13H,2-10H2,1H3.
What are the key properties of ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate?
ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate has a molecular weight of 237.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)prop-2-enoate is sourced from PubChem (CID 65320156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).