2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid

C16H22N2O2 — CID 80996804

IUPAC2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O2/c19-16(20)14-6-7-15(14)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,19,20)
InChIKeyNULDMONXMCMRJB-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.67
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid

2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid (PubChem CID 80996804) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
PubChem CID80996804
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O2/c19-16(20)14-6-7-15(14)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,19,20)
InChIKeyNULDMONXMCMRJB-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylic acid
CID 117038247
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
1-benzyl-4-(2-bicyclo[2.2.1]heptanyl)piperazine;oxalic acid
CID 17385176
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
(3S)-3-(4-benzylpiperazin-1-yl)-1-azabicyclo[2.2.2]octane
CID 30327616
1-(4-benzylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504526
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116171

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid (CID 80996804) is 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid?
The InChIKey is NULDMONXMCMRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(20)14-6-7-15(14)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,19,20).
What are the key properties of 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid?
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).