2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide

C12H16N2O4 — CID 134132514

IUPAC2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide
SMILESC[C@@]12C(=O)N(CC(N)=O)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H16N2O4/c1-11-6-3-4-7(18-6)12(11,2)10(17)14(9(11)16)5-8(13)15/h6-7H,3-5H2,1-2H3,(H2,13,15)/t6-,7+,11+,12-
InChIKeyHPVIBMNHDQMPDD-AIQZBZIUSA-N
MW252.27 g/mol
LogP-0.59
Rot. Bonds2

About 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide

2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide (PubChem CID 134132514) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide
PubChem CID134132514
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide
SMILESC[C@@]12C(=O)N(CC(N)=O)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H16N2O4/c1-11-6-3-4-7(18-6)12(11,2)10(17)14(9(11)16)5-8(13)15/h6-7H,3-5H2,1-2H3,(H2,13,15)/t6-,7+,11+,12-
InChIKeyHPVIBMNHDQMPDD-AIQZBZIUSA-N
XLogP-0.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide?
The IUPAC name of 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide (CID 134132514) is 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide.
What is the SMILES notation for 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide?
The canonical SMILES for 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide is C[C@@]12C(=O)N(CC(N)=O)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide?
The InChIKey is HPVIBMNHDQMPDD-AIQZBZIUSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-11-6-3-4-7(18-6)12(11,2)10(17)14(9(11)16)5-8(13)15/h6-7H,3-5H2,1-2H3,(H2,13,15)/t6-,7+,11+,12-.
What are the key properties of 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide?
2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide has a molecular weight of 252.27 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]acetamide is sourced from PubChem (CID 134132514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).