(E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate

C22H27FN2O8 — CID 22867481

IUPAC(E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate
SMILESCC(=O)OOC[C@H](C)CN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23FN2O4.C4H4O4/c1-12(11-23-25-13(2)22)10-21-7-5-14(6-8-21)18-16-4-3-15(19)9-17(16)24-20-18;5-3(6)1-2-4(7)8/h3-4,9,12,14H,5-8,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m1./s1
InChIKeyIGVBVLHPZKEMJQ-SNXORLAUSA-N
MW466.46 g/mol
LogP2.99
Rot. Bonds8

About (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate

(E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate (PubChem CID 22867481) has the molecular formula C22H27FN2O8 and a molecular weight of 466.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate
PubChem CID22867481
Molecular FormulaC22H27FN2O8
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name(E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate
SMILESCC(=O)OOC[C@H](C)CN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23FN2O4.C4H4O4/c1-12(11-23-25-13(2)22)10-21-7-5-14(6-8-21)18-16-4-3-15(19)9-17(16)24-20-18;5-3(6)1-2-4(7)8/h3-4,9,12,14H,5-8,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m1./s1
InChIKeyIGVBVLHPZKEMJQ-SNXORLAUSA-N
XLogP2.99
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate?
The IUPAC name of (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate (CID 22867481) is (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate.
What is the SMILES notation for (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate?
The canonical SMILES for (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate is CC(=O)OOC[C@H](C)CN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate?
The InChIKey is IGVBVLHPZKEMJQ-SNXORLAUSA-N. The full InChI is InChI=1S/C18H23FN2O4.C4H4O4/c1-12(11-23-25-13(2)22)10-21-7-5-14(6-8-21)18-16-4-3-15(19)9-17(16)24-20-18;5-3(6)1-2-4(7)8/h3-4,9,12,14H,5-8,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate?
(E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate has a molecular weight of 466.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate is sourced from PubChem (CID 22867481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).