5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid

C9H15NO2 — CID 105434125

IUPAC5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
SMILESCC(C)C1=C(C(=O)O)CCNC1
InChIInChI=1S/C9H15NO2/c1-6(2)8-5-10-4-3-7(8)9(11)12/h6,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyMTTWLRYSZBQCLB-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.02
Rot. Bonds2

About 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid

5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid (PubChem CID 105434125) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
PubChem CID105434125
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
SMILESCC(C)C1=C(C(=O)O)CCNC1
InChIInChI=1S/C9H15NO2/c1-6(2)8-5-10-4-3-7(8)9(11)12/h6,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyMTTWLRYSZBQCLB-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-methylphenyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 105471112
cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
CID 54208574
2-(2-methylpropanoyl)cyclopentene-1-carboxylic acid
CID 23588087
6-hydroxy-2-methyl-5-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
CID 24870714
4-(oxan-4-yl)-1,2,3,6-tetrahydropyridine-5-carboxylic acid
CID 105465017
4-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 83847337
1-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 105480647
2-methylpropanoic acid;pyrrolidine
CID 159831981
2-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanoic acid
CID 135337281
5-methyl-2,3-dihydro-1,2-oxazole-4-carboxylic acid
CID 142963412
methyl 2-propan-2-ylcyclopentene-1-carboxylate
CID 90076425
2-(5-sulfanyl-1,2,3,6-tetrahydropyridin-4-yl)prop-2-enenitrile
CID 143151788

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid (CID 105434125) is 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid is CC(C)C1=C(C(=O)O)CCNC1.
What is the InChIKey of 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
The InChIKey is MTTWLRYSZBQCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)8-5-10-4-3-7(8)9(11)12/h6,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid?
5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,2,3,6-tetrahydropyridine-4-carboxylic acid is sourced from PubChem (CID 105434125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).