ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate

C10H17NO2 — CID 117125761

IUPACethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
SMILESCCOC(=O)CCC1=CCCNC1
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h4,11H,2-3,5-8H2,1H3
InChIKeyFWGWQVCRMWLSBJ-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.25
Rot. Bonds4

About ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate

ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate (PubChem CID 117125761) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
PubChem CID117125761
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
SMILESCCOC(=O)CCC1=CCCNC1
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h4,11H,2-3,5-8H2,1H3
InChIKeyFWGWQVCRMWLSBJ-UHFFFAOYSA-N
XLogP1.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate?
The IUPAC name of ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate (CID 117125761) is ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate?
The canonical SMILES for ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate is CCOC(=O)CCC1=CCCNC1.
What is the InChIKey of ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate?
The InChIKey is FWGWQVCRMWLSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-13-10(12)6-5-9-4-3-7-11-8-9/h4,11H,2-3,5-8H2,1H3.
What are the key properties of ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate?
ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate has a molecular weight of 183.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate is sourced from PubChem (CID 117125761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).