3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid

C13H15NO2 — CID 157121600

IUPAC3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CC2=NCCCC2)c1
InChIInChI=1S/C13H15NO2/c15-13(16)11-5-3-4-10(8-11)9-12-6-1-2-7-14-12/h3-5,8H,1-2,6-7,9H2,(H,15,16)
InChIKeyPVLSTZRUVYKDNQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.55
Rot. Bonds3

About 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid

3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid (PubChem CID 157121600) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid
PubChem CID157121600
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CC2=NCCCC2)c1
InChIInChI=1S/C13H15NO2/c15-13(16)11-5-3-4-10(8-11)9-12-6-1-2-7-14-12/h3-5,8H,1-2,6-7,9H2,(H,15,16)
InChIKeyPVLSTZRUVYKDNQ-UHFFFAOYSA-N
XLogP2.55
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid?
The IUPAC name of 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid (CID 157121600) is 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid?
The canonical SMILES for 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid is O=C(O)c1cccc(CC2=NCCCC2)c1.
What is the InChIKey of 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid?
The InChIKey is PVLSTZRUVYKDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(16)11-5-3-4-10(8-11)9-12-6-1-2-7-14-12/h3-5,8H,1-2,6-7,9H2,(H,15,16).
What are the key properties of 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid?
3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoic acid is sourced from PubChem (CID 157121600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).