1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid

C15H21NO4 — CID 65068577

IUPAC1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(c1ccc(O)cc1O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-10(12-5-4-11(17)8-13(12)18)16-7-3-6-15(2,9-16)14(19)20/h4-5,8,10,17-18H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyFHLCAGWDJWBBFH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.35
Rot. Bonds3

About 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid

1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 65068577) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID65068577
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(c1ccc(O)cc1O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-10(12-5-4-11(17)8-13(12)18)16-7-3-6-15(2,9-16)14(19)20/h4-5,8,10,17-18H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyFHLCAGWDJWBBFH-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid (CID 65068577) is 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid is CC(c1ccc(O)cc1O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is FHLCAGWDJWBBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(12-5-4-11(17)8-13(12)18)16-7-3-6-15(2,9-16)14(19)20/h4-5,8,10,17-18H,3,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid?
1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dihydroxyphenyl)ethyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65068577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).