2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate

C22H32N2O9 — CID 22068451

IUPAC2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate
SMILESC=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1.O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C18H24N2O2.C4H6O6.H2O/c1-3-9-19-10-6-15(7-11-19)8-12-20-18(21)16-13-14(2)4-5-17(16)22-20;5-1(3(7)8)2(6)4(9)10;/h3-5,13,15H,1,6-12H2,2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2
InChIKeyBEOVJLBEFVOQHO-UHFFFAOYSA-N
MW468.50 g/mol
LogP0.24
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate

2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate (PubChem CID 22068451) has the molecular formula C22H32N2O9 and a molecular weight of 468.50 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate
PubChem CID22068451
Molecular FormulaC22H32N2O9
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC Name2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate
SMILESC=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1.O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C18H24N2O2.C4H6O6.H2O/c1-3-9-19-10-6-15(7-11-19)8-12-20-18(21)16-13-14(2)4-5-17(16)22-20;5-1(3(7)8)2(6)4(9)10;/h3-5,13,15H,1,6-12H2,2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2
InChIKeyBEOVJLBEFVOQHO-UHFFFAOYSA-N
XLogP0.24
TPSA184.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-hydroxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoate
CID 162548735
3-[2-[[6-Methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-oxo-1,2-benzoxazol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 162548737
(E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
CID 22068163
2-[2-[1-(Cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one
CID 22068291
(E)-but-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one
CID 22068392
5-Methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
CID 22068418
2-[2-(1-Benzylpiperidin-4-yl)ethyl]-5-methyl-1,2-benzoxazol-3-one
CID 22068431
5-Methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one
CID 22068452
But-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
CID 67845387
But-2-enedioic acid;2-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one
CID 67845391
2-[4-[1-(Cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one
CID 139629870
2-[2-[1-(Cyclopropylmethyl)piperidin-4-yl]ethyl]-5-methyl-1,2-benzoxazol-3-one
CID 139629874

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate?
The IUPAC name of 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate (CID 22068451) is 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate is C=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1.O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate?
The InChIKey is BEOVJLBEFVOQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C4H6O6.H2O/c1-3-9-19-10-6-15(7-11-19)8-12-20-18(21)16-13-14(2)4-5-17(16)22-20;5-1(3(7)8)2(6)4(9)10;/h3-5,13,15H,1,6-12H2,2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2.
What are the key properties of 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate?
2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate has a molecular weight of 468.50 g/mol, XLogP of 0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one;hydrate is sourced from PubChem (CID 22068451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).