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

C17H21N2O4+ — CID 6925811

IUPAC(3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H]([NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)c2ccccc21
InChIInChI=1S/C17H20N2O4/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/h1-2,4-5,14,16H,3,6-11H2/p+1/t14-,16+/m1/s1
InChIKeyACUNJJKADMFOCP-ZBFHGGJFSA-O
MW317.36 g/mol
LogP-0.24
Rot. Bonds2

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

(3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one (PubChem CID 6925811) has the molecular formula C17H21N2O4+ and a molecular weight of 317.36 g/mol. Its IUPAC name is (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one
PubChem CID6925811
Molecular FormulaC17H21N2O4+
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H]([NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)c2ccccc21
InChIInChI=1S/C17H20N2O4/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/h1-2,4-5,14,16H,3,6-11H2/p+1/t14-,16+/m1/s1
InChIKeyACUNJJKADMFOCP-ZBFHGGJFSA-O
XLogP-0.24
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3S)-3-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one
CID 6937011
(4-benzhydrylpiperazin-4-ium-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 7762308
2-[1-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]ethylidene]indene-1,3-dione
CID 2025294
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40572583
[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 110293021
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55573164
(4-benzylidenepiperidin-1-yl)-(oxolan-2-yl)methanone
CID 71977470
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
2-[2-hydroxy-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 47021559

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one (CID 6925811) is (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one is O=C1O[C@H]([NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)c2ccccc21.
What is the InChIKey of (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is ACUNJJKADMFOCP-ZBFHGGJFSA-O. The full InChI is InChI=1S/C17H20N2O4/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/h1-2,4-5,14,16H,3,6-11H2/p+1/t14-,16+/m1/s1.
What are the key properties of (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one?
(3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 317.36 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 6925811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).