3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid

C16H20N2O3 — CID 66396669

IUPAC3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)C2Cc3ccccc32)CC1
InChIInChI=1S/C16H20N2O3/c19-15(20)5-6-17-7-9-18(10-8-17)16(21)14-11-12-3-1-2-4-13(12)14/h1-4,14H,5-11H2,(H,19,20)
InChIKeyJQFUPDHAOMGPEL-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.95
Rot. Bonds4

About 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid

3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid (PubChem CID 66396669) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid
PubChem CID66396669
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)C2Cc3ccccc32)CC1
InChIInChI=1S/C16H20N2O3/c19-15(20)5-6-17-7-9-18(10-8-17)16(21)14-11-12-3-1-2-4-13(12)14/h1-4,14H,5-11H2,(H,19,20)
InChIKeyJQFUPDHAOMGPEL-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperidin-4-one
CID 66395152
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80677432
(4-propylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260455
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[(4-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
CID 6736076
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66395557
(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 113241095
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546555
1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 95777136
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839103
[(1R)-2,3-dihydro-1H-inden-1-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607316
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 66396479

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid (CID 66396669) is 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)C2Cc3ccccc32)CC1.
What is the InChIKey of 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is JQFUPDHAOMGPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(20)5-6-17-7-9-18(10-8-17)16(21)14-11-12-3-1-2-4-13(12)14/h1-4,14H,5-11H2,(H,19,20).
What are the key properties of 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid?
3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 66396669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).