1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid

C15H21NO4 — CID 107711644

IUPAC1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(C)c1c(O)cccc1O
InChIInChI=1S/C15H21NO4/c1-9-8-11(15(19)20)6-7-16(9)10(2)14-12(17)4-3-5-13(14)18/h3-5,9-11,17-18H,6-8H2,1-2H3,(H,19,20)
InChIKeyOGZSPWSWLSDRPL-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.34
Rot. Bonds3

About 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid

1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 107711644) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID107711644
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(C)c1c(O)cccc1O
InChIInChI=1S/C15H21NO4/c1-9-8-11(15(19)20)6-7-16(9)10(2)14-12(17)4-3-5-13(14)18/h3-5,9-11,17-18H,6-8H2,1-2H3,(H,19,20)
InChIKeyOGZSPWSWLSDRPL-UHFFFAOYSA-N
XLogP2.34
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-hydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745542
1-[1-(furan-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745373
1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 114083273
1-[1-(4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745286
2-[1-(2-methylazepan-1-yl)ethyl]benzene-1,3-diol
CID 107711969
1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid
CID 106745298
1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745319
1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745400
1-[1-(2,5-dichlorothiophen-3-yl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 114083057
2-methyl-1-[1-(methylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 106744633
1-(2-amino-2-phenylacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106742931
1-[1-(2,6-difluorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786586

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid (CID 107711644) is 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(C)c1c(O)cccc1O.
What is the InChIKey of 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is OGZSPWSWLSDRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-8-11(15(19)20)6-7-16(9)10(2)14-12(17)4-3-5-13(14)18/h3-5,9-11,17-18H,6-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid?
1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dihydroxyphenyl)ethyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107711644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).