(3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one

C17H17N2O4+ — CID 6937011

IUPAC(3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H]([NH+]2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIInChI=1S/C17H16N2O4/c20-15(14-6-3-11-22-14)18-7-9-19(10-8-18)16-12-4-1-2-5-13(12)17(21)23-16/h1-6,11,16H,7-10H2/p+1/t16-/m0/s1
InChIKeyLNXAKLKGUXLIKB-INIZCTEOSA-O
MW313.33 g/mol
LogP0.49
Rot. Bonds2

About (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one

(3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one (PubChem CID 6937011) has the molecular formula C17H17N2O4+ and a molecular weight of 313.33 g/mol. Its IUPAC name is (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one
PubChem CID6937011
Molecular FormulaC17H17N2O4+
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name(3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H]([NH+]2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIInChI=1S/C17H16N2O4/c20-15(14-6-3-11-22-14)18-7-9-19(10-8-18)16-12-4-1-2-5-13(12)17(21)23-16/h1-6,11,16H,7-10H2/p+1/t16-/m0/s1
InChIKeyLNXAKLKGUXLIKB-INIZCTEOSA-O
XLogP0.49
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

azepan-1-yl(furan-2-yl)methanone
CID 5200992
furan-2-yl-[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939767
(4-cyclopropylidenepiperidin-1-yl)-(furan-2-yl)methanone
CID 121184150
furan-2-yl(thiomorpholin-4-yl)methanone
CID 2804982
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 6945648
2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135777794
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(furan-2-yl)methanone
CID 669413
[(1S,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-(furan-2-yl)methanone
CID 129470935
2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2410577
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 110293024
furan-2-yl-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 754221

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one (CID 6937011) is (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one is O=C1O[C@H]([NH+]2CCN(C(=O)c3ccco3)CC2)c2ccccc21.
What is the InChIKey of (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is LNXAKLKGUXLIKB-INIZCTEOSA-O. The full InChI is InChI=1S/C17H16N2O4/c20-15(14-6-3-11-22-14)18-7-9-19(10-8-18)16-12-4-1-2-5-13(12)17(21)23-16/h1-6,11,16H,7-10H2/p+1/t16-/m0/s1.
What are the key properties of (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one?
(3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 313.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 6937011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).