2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid

C14H22N2O3 — CID 83198220

IUPAC2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESC#CCCNC(=O)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H22N2O3/c1-4-5-8-15-13(19)16-9-6-7-11(10-16)14(2,3)12(17)18/h1,11H,5-10H2,2-3H3,(H,15,19)(H,17,18)
InChIKeyJZUGQIRVIPITMS-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.54
Rot. Bonds4

About 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83198220) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83198220
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESC#CCCNC(=O)N1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H22N2O3/c1-4-5-8-15-13(19)16-9-6-7-11(10-16)14(2,3)12(17)18/h1,11H,5-10H2,2-3H3,(H,15,19)(H,17,18)
InChIKeyJZUGQIRVIPITMS-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[1-[[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-3-yl]propanoic acid
CID 83199719
2-[1-(2,2-difluoroethylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197298
2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid
CID 83198070
(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 81120069
2-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 106232610
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
(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 106222833
2-[1-(azetidine-3-carbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197354
2-[1-(cycloheptanecarbonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198528
2-methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
CID 83197951

Frequently Asked Questions

What is the IUPAC name of 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83198220) is 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid is C#CCCNC(=O)N1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is JZUGQIRVIPITMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-5-8-15-13(19)16-9-6-7-11(10-16)14(2,3)12(17)18/h1,11H,5-10H2,2-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83198220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).