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

C15H22N2O4 — CID 134132157

IUPAC4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C15H22N2O4/c1-14-9-6-7-10(21-9)15(14,2)13(20)17(12(14)19)8-4-5-11(18)16-3/h9-10H,4-8H2,1-3H3,(H,16,18)/t9-,10+,14+,15-
InChIKeyNCHHBHYIMZNCOH-FHYCKABGSA-N
MW294.35 g/mol
LogP0.46
Rot. Bonds4

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

4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide (PubChem CID 134132157) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide
PubChem CID134132157
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C15H22N2O4/c1-14-9-6-7-10(21-9)15(14,2)13(20)17(12(14)19)8-4-5-11(18)16-3/h9-10H,4-8H2,1-3H3,(H,16,18)/t9-,10+,14+,15-
InChIKeyNCHHBHYIMZNCOH-FHYCKABGSA-N
XLogP0.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.46
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 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide?
The IUPAC name of 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide (CID 134132157) is 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide?
The canonical SMILES for 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide is CNC(=O)CCCN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O.
What is the InChIKey of 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide?
The InChIKey is NCHHBHYIMZNCOH-FHYCKABGSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-14-9-6-7-10(21-9)15(14,2)13(20)17(12(14)19)8-4-5-11(18)16-3/h9-10H,4-8H2,1-3H3,(H,16,18)/t9-,10+,14+,15-.
What are the key properties of 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide?
4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide has a molecular weight of 294.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7R,7aS)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-N-methylbutanamide is sourced from PubChem (CID 134132157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).