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

C13H18N2O4 — CID 134156540

IUPAC3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide
SMILESC[C@@]12C(=O)N(CCC(N)=O)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H18N2O4/c1-12-7-3-4-8(19-7)13(12,2)11(18)15(10(12)17)6-5-9(14)16/h7-8H,3-6H2,1-2H3,(H2,14,16)/t7-,8+,12+,13-
InChIKeyNSWHASWNADBUKA-GRUGVGOFSA-N
MW266.30 g/mol
LogP-0.20
Rot. Bonds3

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

3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide (PubChem CID 134156540) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide
PubChem CID134156540
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide
SMILESC[C@@]12C(=O)N(CCC(N)=O)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H18N2O4/c1-12-7-3-4-8(19-7)13(12,2)11(18)15(10(12)17)6-5-9(14)16/h7-8H,3-6H2,1-2H3,(H2,14,16)/t7-,8+,12+,13-
InChIKeyNSWHASWNADBUKA-GRUGVGOFSA-N
XLogP-0.20
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.20
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 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide?
The IUPAC name of 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide (CID 134156540) is 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide.
What is the SMILES notation for 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide?
The canonical SMILES for 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide is C[C@@]12C(=O)N(CCC(N)=O)C(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide?
The InChIKey is NSWHASWNADBUKA-GRUGVGOFSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-12-7-3-4-8(19-7)13(12,2)11(18)15(10(12)17)6-5-9(14)16/h7-8H,3-6H2,1-2H3,(H2,14,16)/t7-,8+,12+,13-.
What are the key properties of 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide?
3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide has a molecular weight of 266.30 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propanamide is sourced from PubChem (CID 134156540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).