1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

C17H23NO3 — CID 166296625

IUPAC1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(CN2CC=CC(C(=O)O)C2)c(O)c1
InChIInChI=1S/C17H23NO3/c1-17(2,3)14-7-6-12(15(19)9-14)10-18-8-4-5-13(11-18)16(20)21/h4-7,9,13,19H,8,10-11H2,1-3H3,(H,20,21)
InChIKeyCOUAQAXQJNKWIY-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.76
Rot. Bonds3

About 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 166296625) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID166296625
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(CN2CC=CC(C(=O)O)C2)c(O)c1
InChIInChI=1S/C17H23NO3/c1-17(2,3)14-7-6-12(15(19)9-14)10-18-8-4-5-13(11-18)16(20)21/h4-7,9,13,19H,8,10-11H2,1-3H3,(H,20,21)
InChIKeyCOUAQAXQJNKWIY-UHFFFAOYSA-N
XLogP2.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (CID 166296625) is 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is CC(C)(C)c1ccc(CN2CC=CC(C(=O)O)C2)c(O)c1.
What is the InChIKey of 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is COUAQAXQJNKWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)14-7-6-12(15(19)9-14)10-18-8-4-5-13(11-18)16(20)21/h4-7,9,13,19H,8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-2-hydroxyphenyl)methyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 166296625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).