4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid

C10H17NO3 — CID 23017952

IUPAC4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)CC=C1CCO
InChIInChI=1S/C10H17NO3/c1-10(2)7-11(9(13)14)5-3-8(10)4-6-12/h3,12H,4-7H2,1-2H3,(H,13,14)
InChIKeyOBPMGVHQMQUSPY-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds2

About 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid

4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid (PubChem CID 23017952) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid
PubChem CID23017952
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)CC=C1CCO
InChIInChI=1S/C10H17NO3/c1-10(2)7-11(9(13)14)5-3-8(10)4-6-12/h3,12H,4-7H2,1-2H3,(H,13,14)
InChIKeyOBPMGVHQMQUSPY-UHFFFAOYSA-N
XLogP1.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid?
The IUPAC name of 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid (CID 23017952) is 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid?
The canonical SMILES for 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid is CC1(C)CN(C(=O)O)CC=C1CCO.
What is the InChIKey of 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid?
The InChIKey is OBPMGVHQMQUSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2)7-11(9(13)14)5-3-8(10)4-6-12/h3,12H,4-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid?
4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-3,3-dimethyl-2,6-dihydropyridine-1-carboxylic acid is sourced from PubChem (CID 23017952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).