2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid

C14H24N2O2 — CID 83198148

IUPAC2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CCCCC#N)C1
InChIInChI=1S/C14H24N2O2/c1-14(2,13(17)18)12-7-6-10-16(11-12)9-5-3-4-8-15/h12H,3-7,9-11H2,1-2H3,(H,17,18)
InChIKeyWJYOPZNWFYMDNK-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.50
Rot. Bonds6

About 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 83198148) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID83198148
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(CCCCC#N)C1
InChIInChI=1S/C14H24N2O2/c1-14(2,13(17)18)12-7-6-10-16(11-12)9-5-3-4-8-15/h12H,3-7,9-11H2,1-2H3,(H,17,18)
InChIKeyWJYOPZNWFYMDNK-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238
2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid
CID 103090497
2-[1-(2-fluoroethyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197467
2-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-3-yl]propanoic acid
CID 112590712
3-(3-tert-butylpiperidin-1-yl)propanenitrile
CID 58395073
2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197149
2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid
CID 106727680
2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198071
2-methyl-2-[1-(2-methylidenebutyl)piperidin-3-yl]propanoic acid
CID 83198145
methyl (3S)-1-(3-cyanopropyl)piperidine-3-carboxylate
CID 79038062
2-[1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198082
2-methyl-2-[1-(4-methylpentan-2-yl)piperidin-3-yl]propanoic acid
CID 83199298

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid (CID 83198148) is 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(CCCCC#N)C1.
What is the InChIKey of 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is WJYOPZNWFYMDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-14(2,13(17)18)12-7-6-10-16(11-12)9-5-3-4-8-15/h12H,3-7,9-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 252.36 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83198148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).