5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C15H16N2O3 — CID 101265035

IUPAC5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCN1C(=O)C2ON=C(c3ccccc3)C2C1=O
InChIInChI=1S/C15H16N2O3/c1-2-3-9-17-14(18)11-12(10-7-5-4-6-8-10)16-20-13(11)15(17)19/h4-8,11,13H,2-3,9H2,1H3
InChIKeyPDGFRERKZANPOS-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.57
Rot. Bonds4

About 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 101265035) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID101265035
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCCCCN1C(=O)C2ON=C(c3ccccc3)C2C1=O
InChIInChI=1S/C15H16N2O3/c1-2-3-9-17-14(18)11-12(10-7-5-4-6-8-10)16-20-13(11)15(17)19/h4-8,11,13H,2-3,9H2,1H3
InChIKeyPDGFRERKZANPOS-UHFFFAOYSA-N
XLogP1.57
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](4-methylpiperidin-1-yl)methanone
CID 3235728
(3aR,6aS)-5-Benzyl-3-(4-fluoro-phenyl)-3a,6a-dihydro-pyrrolo[3,4-d]isoxazole-4,6-dione
CID 7613167
N,N-diethyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095773
[3-(2-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](4-methylpiperidin-1-yl)methanone
CID 17095798
N,N-diethyl-3-(2-fluorophenyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 17095818
3-(2-Fluorophenyl)-5-(pyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole
CID 53003043
1-Methyl-4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine
CID 24712167
N,3-dimethyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]butanamide
CID 24715237
1-(3-Phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine
CID 53016992
(4-Ethylpiperazino)(3-phenyl-4,5-dihydro-5-isoxazolyl)methanone
CID 53017000
[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 6619749
3-(4-fluorophenyl)-N,4-dimethyl-N-(1-propan-2-ylpiperidin-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16677288

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 101265035) is 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCN1C(=O)C2ON=C(c3ccccc3)C2C1=O.
What is the InChIKey of 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PDGFRERKZANPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-3-9-17-14(18)11-12(10-7-5-4-6-8-10)16-20-13(11)15(17)19/h4-8,11,13H,2-3,9H2,1H3.
What are the key properties of 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 272.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 101265035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).