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

C14H20N2O4 — CID 134141537

IUPAC4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C14H20N2O4/c1-14-9-6-5-8(20-9)11(14)12(18)16(13(14)19)7-3-4-10(17)15-2/h8-9,11H,3-7H2,1-2H3,(H,15,17)/t8-,9+,11+,14+/m0/s1
InChIKeyLSVRQRSDTPBKME-AUDJIGTPSA-N
MW280.32 g/mol
LogP0.07
Rot. Bonds4

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

4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide (PubChem CID 134141537) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide
PubChem CID134141537
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide
SMILESCNC(=O)CCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O
InChIInChI=1S/C14H20N2O4/c1-14-9-6-5-8(20-9)11(14)12(18)16(13(14)19)7-3-4-10(17)15-2/h8-9,11H,3-7H2,1-2H3,(H,15,17)/t8-,9+,11+,14+/m0/s1
InChIKeyLSVRQRSDTPBKME-AUDJIGTPSA-N
XLogP0.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.07
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)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide?
The IUPAC name of 4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide (CID 134141537) is 4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide?
The canonical SMILES for 4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide is CNC(=O)CCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O.
What is the InChIKey of 4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide?
The InChIKey is LSVRQRSDTPBKME-AUDJIGTPSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14-9-6-5-8(20-9)11(14)12(18)16(13(14)19)7-3-4-10(17)15-2/h8-9,11H,3-7H2,1-2H3,(H,15,17)/t8-,9+,11+,14+/m0/s1.
What are the key properties of 4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide?
4-[(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide has a molecular weight of 280.32 g/mol, XLogP of 0.07, 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)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindol-2-yl]-N-methylbutanamide is sourced from PubChem (CID 134141537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).