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

C13H15NO3 — CID 117125658

IUPAC(3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate
SMILESO=C(CC1=CCCNC1)Oc1cccc(O)c1
InChIInChI=1S/C13H15NO3/c15-11-4-1-5-12(8-11)17-13(16)7-10-3-2-6-14-9-10/h1,3-5,8,14-15H,2,6-7,9H2
InChIKeyCEXXUURRGGOHHT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.61
Rot. Bonds3

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

(3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate (PubChem CID 117125658) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate
PubChem CID117125658
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate
SMILESO=C(CC1=CCCNC1)Oc1cccc(O)c1
InChIInChI=1S/C13H15NO3/c15-11-4-1-5-12(8-11)17-13(16)7-10-3-2-6-14-9-10/h1,3-5,8,14-15H,2,6-7,9H2
InChIKeyCEXXUURRGGOHHT-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.61
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) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate?
The IUPAC name of (3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate (CID 117125658) is (3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate.
What is the SMILES notation for (3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate?
The canonical SMILES for (3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate is O=C(CC1=CCCNC1)Oc1cccc(O)c1.
What is the InChIKey of (3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate?
The InChIKey is CEXXUURRGGOHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-11-4-1-5-12(8-11)17-13(16)7-10-3-2-6-14-9-10/h1,3-5,8,14-15H,2,6-7,9H2.
What are the key properties of (3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate?
(3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate has a molecular weight of 233.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate is sourced from PubChem (CID 117125658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).