but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole

C20H23N3O5 — CID 66846508

IUPACbut-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole
SMILESCN1CC2CN(c3cc(-c4ccccc4)no3)CC2C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19N3O.C4H4O4/c1-18-8-13-10-19(11-14(13)9-18)16-7-15(17-20-16)12-5-3-2-4-6-12;5-3(6)1-2-4(7)8/h2-7,13-14H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBFGWICGUEMUTPV-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.05
Rot. Bonds4

About but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole

but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole (PubChem CID 66846508) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Namebut-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole
PubChem CID66846508
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Namebut-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole
SMILESCN1CC2CN(c3cc(-c4ccccc4)no3)CC2C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19N3O.C4H4O4/c1-18-8-13-10-19(11-14(13)9-18)16-7-15(17-20-16)12-5-3-2-4-6-12;5-3(6)1-2-4(7)8/h2-7,13-14H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBFGWICGUEMUTPV-UHFFFAOYSA-N
XLogP2.05
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole?
The IUPAC name of but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole (CID 66846508) is but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole.
What is the SMILES notation for but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole?
The canonical SMILES for but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole is CN1CC2CN(c3cc(-c4ccccc4)no3)CC2C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole?
The InChIKey is BFGWICGUEMUTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.C4H4O4/c1-18-8-13-10-19(11-14(13)9-18)16-7-15(17-20-16)12-5-3-2-4-6-12;5-3(6)1-2-4(7)8/h2-7,13-14H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole?
but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole has a molecular weight of 385.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-phenyl-1,2-oxazole is sourced from PubChem (CID 66846508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).