4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid

C13H20N2O3 — CID 174231796

IUPAC4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid
SMILESC#CC1(O)CCN(C2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C13H20N2O3/c1-2-13(18)5-9-14(10-6-13)11-3-7-15(8-4-11)12(16)17/h1,11,18H,3-10H2,(H,16,17)
InChIKeyGRIMHJCNFJMRIK-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.59
Rot. Bonds1

About 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid

4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid (PubChem CID 174231796) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid
PubChem CID174231796
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid
SMILESC#CC1(O)CCN(C2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C13H20N2O3/c1-2-13(18)5-9-14(10-6-13)11-3-7-15(8-4-11)12(16)17/h1,11,18H,3-10H2,(H,16,17)
InChIKeyGRIMHJCNFJMRIK-UHFFFAOYSA-N
XLogP0.59
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-3-ethynylpyrrolidin-3-ol
CID 131223909
4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylic acid
CID 126519345
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
2-(4-piperidin-1-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144917
9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 66701001
4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624
piperidine-1,4-dicarboxylic acid
CID 18542445
2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 90973714
3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid
CID 155212242
4-hydroxy-4-methylpiperidine-1-carboxylic acid
CID 22507740
(1-aminocyclopentyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 54916657

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid (CID 174231796) is 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid is C#CC1(O)CCN(C2CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid?
The InChIKey is GRIMHJCNFJMRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-13(18)5-9-14(10-6-13)11-3-7-15(8-4-11)12(16)17/h1,11,18H,3-10H2,(H,16,17).
What are the key properties of 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid?
4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 174231796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).