1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid

C16H23NO3 — CID 106745298

IUPAC1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid
SMILESCCC(c1ccccc1O)N1CCC(C(=O)O)CC1C
InChIInChI=1S/C16H23NO3/c1-3-14(13-6-4-5-7-15(13)18)17-9-8-12(16(19)20)10-11(17)2/h4-7,11-12,14,18H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyFWTNSCBXEITNJD-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.03
Rot. Bonds4

About 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid

1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106745298) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106745298
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid
SMILESCCC(c1ccccc1O)N1CCC(C(=O)O)CC1C
InChIInChI=1S/C16H23NO3/c1-3-14(13-6-4-5-7-15(13)18)17-9-8-12(16(19)20)10-11(17)2/h4-7,11-12,14,18H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyFWTNSCBXEITNJD-UHFFFAOYSA-N
XLogP3.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid (CID 106745298) is 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid is CCC(c1ccccc1O)N1CCC(C(=O)O)CC1C.
What is the InChIKey of 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is FWTNSCBXEITNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-14(13-6-4-5-7-15(13)18)17-9-8-12(16(19)20)10-11(17)2/h4-7,11-12,14,18H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid?
1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106745298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).