3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid

C13H20N2O4 — CID 114418420

IUPAC3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid
SMILESC#CC(C)NC(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C13H20N2O4/c1-3-10(2)14-13(18)15-7-4-11(5-8-15)19-9-6-12(16)17/h1,10-11H,4-9H2,2H3,(H,14,18)(H,16,17)
InChIKeyPXUGZWXFIXUJBF-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.67
Rot. Bonds5

About 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid

3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 114418420) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid
PubChem CID114418420
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid
SMILESC#CC(C)NC(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C13H20N2O4/c1-3-10(2)14-13(18)15-7-4-11(5-8-15)19-9-6-12(16)17/h1,10-11H,4-9H2,2H3,(H,14,18)(H,16,17)
InChIKeyPXUGZWXFIXUJBF-UHFFFAOYSA-N
XLogP0.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-methylpropylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63877301
3-[1-(methylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63874882
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
3-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]butanoic acid
CID 82691194
3-[1-(2-methylpropoxycarbonyl)piperidin-4-yl]oxypropanoic acid
CID 55251756
3-[1-[2-(dimethylamino)ethylcarbamoyl]piperidin-4-yl]oxypropanoic acid
CID 63875054
3-[1-(butylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 55251437
3-[1-[2-(ethylamino)acetyl]piperidin-4-yl]oxypropanoic acid
CID 63876082
3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
CID 104517631
3-[(4-ethoxypiperidine-1-carbonyl)amino]butanoic acid
CID 61216878
3-[1-[3-(methylamino)propanoyl]piperidin-4-yl]oxypropanoic acid
CID 63876085
2-[1-(3-methylbutan-2-ylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 63875575

Frequently Asked Questions

What is the IUPAC name of 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid (CID 114418420) is 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid is C#CC(C)NC(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is PXUGZWXFIXUJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-10(2)14-13(18)15-7-4-11(5-8-15)19-9-6-12(16)17/h1,10-11H,4-9H2,2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 114418420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).