2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid

C16H26N2O3 — CID 106232610

IUPAC2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESC#CC(CCC)NC(=O)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C16H26N2O3/c1-5-8-13(6-2)17-15(21)18-10-7-9-12(11-18)16(3,4)14(19)20/h2,12-13H,5,7-11H2,1,3-4H3,(H,17,21)(H,19,20)
InChIKeyBNWMEUZPWGHCGF-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.32
Rot. Bonds5

About 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 106232610) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID106232610
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESC#CC(CCC)NC(=O)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C16H26N2O3/c1-5-8-13(6-2)17-15(21)18-10-7-9-12(11-18)16(3,4)14(19)20/h2,12-13H,5,7-11H2,1,3-4H3,(H,17,21)(H,19,20)
InChIKeyBNWMEUZPWGHCGF-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.32
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-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 106232462
2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198220
2-[1-(2,2-difluoroethylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197298
2-methyl-2-[1-[methyl(pentan-2-yl)carbamoyl]piperidin-3-yl]propanoic acid
CID 83199680
(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106232425
2-methyl-2-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 83197573
2-[1-(cyclopropanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198260
2-[1-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199818
2-[1-(hex-1-yn-3-ylcarbamoyl)azetidin-3-yl]acetic acid
CID 106232396
2-[1-[(2S)-2-aminohexanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 107146398
2-[1-[ethyl(propan-2-yl)carbamoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198068
2-methyl-2-[1-[[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-3-yl]propanoic acid
CID 83199719

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid (CID 106232610) is 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid is C#CC(CCC)NC(=O)N1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is BNWMEUZPWGHCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-8-13(6-2)17-15(21)18-10-7-9-12(11-18)16(3,4)14(19)20/h2,12-13H,5,7-11H2,1,3-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 294.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 106232610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).