1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione

C11H14N2O3 — CID 66212292

IUPAC1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C2C(N)C3CCOC32)C1=O
InChIInChI=1S/C11H14N2O3/c1-5-4-7(14)13(11(5)15)9-8(12)6-2-3-16-10(6)9/h4,6,8-10H,2-3,12H2,1H3
InChIKeyXVXQTLSEMROTEY-UHFFFAOYSA-N
MW222.24 g/mol
LogP-0.58
Rot. Bonds1

About 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione

1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione (PubChem CID 66212292) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione
PubChem CID66212292
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C2C(N)C3CCOC32)C1=O
InChIInChI=1S/C11H14N2O3/c1-5-4-7(14)13(11(5)15)9-8(12)6-2-3-16-10(6)9/h4,6,8-10H,2-3,12H2,1H3
InChIKeyXVXQTLSEMROTEY-UHFFFAOYSA-N
XLogP-0.58
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)pyrrolidine-2,5-dione
CID 66213508
2-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392916
3-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-1,3-oxazinan-2-one
CID 66211132
4-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66212729
2-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887203
1-(4-hydroxycyclohexyl)-3-methylpyrrole-2,5-dione
CID 43346034
1-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-3,3-diethylpyrrolidine-2,5-dione
CID 66212149
1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione
CID 63921778
3-methyl-1-(1-propylpiperidin-4-yl)pyrrole-2,5-dione
CID 60976530
8-(3,3-diethylazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 79678774
8-(3,3-dimethoxyazetidin-1-yl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 79677958
7-N-(2,6-dimethylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 66210541

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione (CID 66212292) is 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(C2C(N)C3CCOC32)C1=O.
What is the InChIKey of 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione?
The InChIKey is XVXQTLSEMROTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-5-4-7(14)13(11(5)15)9-8(12)6-2-3-16-10(6)9/h4,6,8-10H,2-3,12H2,1H3.
What are the key properties of 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione?
1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione has a molecular weight of 222.24 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 66212292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).