1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione

C13H13N3O3 — CID 79996077

IUPAC1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(Cc2nc3ccc(N)cc3o2)C1=O
InChIInChI=1S/C13H13N3O3/c1-7-4-12(17)16(13(7)18)6-11-15-9-3-2-8(14)5-10(9)19-11/h2-3,5,7H,4,6,14H2,1H3
InChIKeyMYZGCQKNNSDAGU-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.30
Rot. Bonds2

About 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione

1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 79996077) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
PubChem CID79996077
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(Cc2nc3ccc(N)cc3o2)C1=O
InChIInChI=1S/C13H13N3O3/c1-7-4-12(17)16(13(7)18)6-11-15-9-3-2-8(14)5-10(9)19-11/h2-3,5,7H,4,6,14H2,1H3
InChIKeyMYZGCQKNNSDAGU-UHFFFAOYSA-N
XLogP1.30
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
CID 79995104
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-5-methylazepan-2-one
CID 79998608
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 79964488
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
2-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-1,3-benzoxazol-6-amine
CID 79995080
2-(oxazinan-2-ylmethyl)-1,3-benzoxazol-6-amine
CID 113375424
2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine
CID 103530830
2-[(3-methylcyclohexyl)sulfonylmethyl]-1,3-benzoxazol-6-amine
CID 79998646
2-[(2-ethylmorpholin-4-yl)methyl]-1,3-benzoxazol-6-amine
CID 79994676
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 79963974
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
CID 79999527
2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione (CID 79996077) is 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(Cc2nc3ccc(N)cc3o2)C1=O.
What is the InChIKey of 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is MYZGCQKNNSDAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-7-4-12(17)16(13(7)18)6-11-15-9-3-2-8(14)5-10(9)19-11/h2-3,5,7H,4,6,14H2,1H3.
What are the key properties of 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione?
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 259.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 79996077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).