3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid

C11H16N2O2 — CID 155212242

IUPAC3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid
SMILESC#CC1CCN(C2CN(C(=O)O)C2)CC1
InChIInChI=1S/C11H16N2O2/c1-2-9-3-5-12(6-4-9)10-7-13(8-10)11(14)15/h1,9-10H,3-8H2,(H,14,15)
InChIKeyMTLJDFVTBYNEPI-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.69
Rot. Bonds1

About 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid

3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid (PubChem CID 155212242) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid
PubChem CID155212242
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid
SMILESC#CC1CCN(C2CN(C(=O)O)C2)CC1
InChIInChI=1S/C11H16N2O2/c1-2-9-3-5-12(6-4-9)10-7-13(8-10)11(14)15/h1,9-10H,3-8H2,(H,14,15)
InChIKeyMTLJDFVTBYNEPI-UHFFFAOYSA-N
XLogP0.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-4-ethynylpiperidine
CID 53364687
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
3-(4,4-difluoropiperidin-1-yl)azetidine-1-carboxylic acid
CID 141284351
1-(4-ethynylpiperidin-1-yl)-2,2-difluoroethanone
CID 126598081
1-(4-ethynylpiperidin-1-yl)propan-1-one
CID 138985920
N-cyclopropyl-4-ethynylpiperidine-1-carboxamide
CID 146020273
(3S)-3-cyanopyrrolidine-1-carboxylic acid
CID 69136165
4-(4-ethynyl-4-hydroxypiperidin-1-yl)piperidine-1-carboxylic acid
CID 174231796
3-(3,3-difluoropyrrolidin-1-yl)azetidine-1-carboxylic acid
CID 141284358
2-ethynylpiperazine-1,4-dicarboxylic acid
CID 152758441
1-[3-(4-propan-2-ylpiperidin-1-yl)azetidin-1-yl]ethanone
CID 167480115
1-(3-ethynylcyclobutyl)piperidin-4-amine
CID 163376736

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid (CID 155212242) is 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid is C#CC1CCN(C2CN(C(=O)O)C2)CC1.
What is the InChIKey of 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid?
The InChIKey is MTLJDFVTBYNEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-9-3-5-12(6-4-9)10-7-13(8-10)11(14)15/h1,9-10H,3-8H2,(H,14,15).
What are the key properties of 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid?
3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylpiperidin-1-yl)azetidine-1-carboxylic acid is sourced from PubChem (CID 155212242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).