3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid

C14H25N3O2 — CID 79623377

IUPAC3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCCC(C#N)N1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H25N3O2/c1-4-5-12(10-15)17-8-6-16(7-9-17)11-14(2,3)13(18)19/h12H,4-9,11H2,1-3H3,(H,18,19)
InChIKeyTZRKWEIMGRCNFA-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.41
Rot. Bonds6

About 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 79623377) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID79623377
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCCC(C#N)N1CCN(CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C14H25N3O2/c1-4-5-12(10-15)17-8-6-16(7-9-17)11-14(2,3)13(18)19/h12H,4-9,11H2,1-3H3,(H,18,19)
InChIKeyTZRKWEIMGRCNFA-UHFFFAOYSA-N
XLogP1.41
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-cyanobutyl)piperazin-1-yl]pentanoic acid
CID 83041979
3-[4-(1-cyanobutyl)piperazin-1-yl]-N-methylpropanamide
CID 63340023
2-(4-hexylpiperazin-1-yl)pentanenitrile
CID 63339849
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]pentanenitrile
CID 106724774
2-[4-(2-ethylsulfonylethyl)piperazin-1-yl]pentanenitrile
CID 63339635
2-[4-(1-cyanobutyl)piperazin-1-yl]-N,N-dimethylpropanamide
CID 55201973
2,2-dimethyl-3-(4-propylpiperidin-1-yl)propanoic acid
CID 62271022
2-[4-(4-methylpentyl)piperazin-1-yl]pentanenitrile
CID 83156288
2-[4-[(1-hydroxycyclopentyl)methyl]piperazin-1-yl]pentanenitrile
CID 65211110
2-[4-(1-cyanobutyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 63339834
2-[4-(4-methylpentanoyl)piperazin-1-yl]pentanenitrile
CID 63337433
2-[4-(2-methoxyacetyl)piperazin-1-yl]pentanenitrile
CID 63337476

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 79623377) is 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid is CCCC(C#N)N1CCN(CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is TZRKWEIMGRCNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-5-12(10-15)17-8-6-16(7-9-17)11-14(2,3)13(18)19/h12H,4-9,11H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 267.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyanobutyl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79623377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).