(3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione

C20H21N4O4+ — CID 7331352

IUPAC(3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)C[C@@H]([NH+]3CCC(c4nc5ccccc5o4)CC3)C2=O)no1
InChIInChI=1S/C20H20N4O4/c1-12-10-17(22-28-12)24-18(25)11-15(20(24)26)23-8-6-13(7-9-23)19-21-14-4-2-3-5-16(14)27-19/h2-5,10,13,15H,6-9,11H2,1H3/p+1/t15-/m1/s1
InChIKeyOYUUDAFCLPJLGL-OAHLLOKOSA-O
MW381.41 g/mol
LogP1.22
Rot. Bonds3

About (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione

(3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione (PubChem CID 7331352) has the molecular formula C20H21N4O4+ and a molecular weight of 381.41 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
PubChem CID7331352
Molecular FormulaC20H21N4O4+
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name(3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)C[C@@H]([NH+]3CCC(c4nc5ccccc5o4)CC3)C2=O)no1
InChIInChI=1S/C20H20N4O4/c1-12-10-17(22-28-12)24-18(25)11-15(20(24)26)23-8-6-13(7-9-23)19-21-14-4-2-3-5-16(14)27-19/h2-5,10,13,15H,6-9,11H2,1H3/p+1/t15-/m1/s1
InChIKeyOYUUDAFCLPJLGL-OAHLLOKOSA-O
XLogP1.22
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione with MolForge

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Related Compounds

(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298287
(3R)-1-(5-methyl-1,2-oxazol-3-yl)-3-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978395
(3S)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51531780
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 6988133
(3R)-1-(5-methyl-1,2-oxazol-3-yl)-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1091344
(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
CID 6988132
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
4-(1,3-benzoxazol-2-yl)-N-methylcyclohexan-1-amine
CID 116999923
2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17395861

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione (CID 7331352) is (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione is Cc1cc(N2C(=O)C[C@@H]([NH+]3CCC(c4nc5ccccc5o4)CC3)C2=O)no1.
What is the InChIKey of (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is OYUUDAFCLPJLGL-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H20N4O4/c1-12-10-17(22-28-12)24-18(25)11-15(20(24)26)23-8-6-13(7-9-23)19-21-14-4-2-3-5-16(14)27-19/h2-5,10,13,15H,6-9,11H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione?
(3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 381.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7331352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).