3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid

C15H24N2O3 — CID 106232462

IUPAC3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESC#CC(CCC)NC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C15H24N2O3/c1-3-6-13(4-2)16-15(20)17-10-5-7-12(11-17)8-9-14(18)19/h2,12-13H,3,5-11H2,1H3,(H,16,20)(H,18,19)
InChIKeySWJMZCKQCQXNOR-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.07
Rot. Bonds6

About 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid

3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid (PubChem CID 106232462) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
PubChem CID106232462
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESC#CC(CCC)NC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C15H24N2O3/c1-3-6-13(4-2)16-15(20)17-10-5-7-12(11-17)8-9-14(18)19/h2,12-13H,3,5-11H2,1H3,(H,16,20)(H,18,19)
InChIKeySWJMZCKQCQXNOR-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(hexan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62199708
3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid
CID 113477996
2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid
CID 106232396
2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 106232610
3-[1-(propylcarbamoyl)piperidin-3-yl]propanoic acid
CID 55135166
3-[1-[1-(dimethylamino)propan-2-ylcarbamoyl]piperidin-3-yl]propanoic acid
CID 82938050
3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 64643622
3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid
CID 106283258
(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106232425
2-[1-(pentan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690824
3-[1-(cyclobutylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62414233
3-[1-[(2-methylcyclopropyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 55071819

Frequently Asked Questions

What is the IUPAC name of 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid (CID 106232462) is 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid is C#CC(CCC)NC(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The InChIKey is SWJMZCKQCQXNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-3-6-13(4-2)16-15(20)17-10-5-7-12(11-17)8-9-14(18)19/h2,12-13H,3,5-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid?
3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 106232462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).