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

C14H17NO3 — CID 117125748

IUPAC(3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
SMILESO=C(CCC1=CCCNC1)Oc1cccc(O)c1
InChIInChI=1S/C14H17NO3/c16-12-4-1-5-13(9-12)18-14(17)7-6-11-3-2-8-15-10-11/h1,3-5,9,15-16H,2,6-8,10H2
InChIKeyGZAXGHJGUVAFSH-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.00
Rot. Bonds4

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

(3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate (PubChem CID 117125748) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
PubChem CID117125748
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
SMILESO=C(CCC1=CCCNC1)Oc1cccc(O)c1
InChIInChI=1S/C14H17NO3/c16-12-4-1-5-13(9-12)18-14(17)7-6-11-3-2-8-15-10-11/h1,3-5,9,15-16H,2,6-8,10H2
InChIKeyGZAXGHJGUVAFSH-UHFFFAOYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate?
The IUPAC name of (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate (CID 117125748) is (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate.
What is the SMILES notation for (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate?
The canonical SMILES for (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate is O=C(CCC1=CCCNC1)Oc1cccc(O)c1.
What is the InChIKey of (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate?
The InChIKey is GZAXGHJGUVAFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-12-4-1-5-13(9-12)18-14(17)7-6-11-3-2-8-15-10-11/h1,3-5,9,15-16H,2,6-8,10H2.
What are the key properties of (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate?
(3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate has a molecular weight of 247.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate is sourced from PubChem (CID 117125748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).