N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

C14H20N2O3 — CID 11242518

IUPACN-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCCC1=C[C@H](CC)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]1NC(C)=O
InChIInChI=1S/C14H20N2O3/c1-4-8-6-9(5-2)12(15-7(3)17)11-10(8)13(18)16-14(11)19/h6,8,10-12H,4-5H2,1-3H3,(H,15,17)(H,16,18,19)/t8-,10-,11-,12+/m0/s1
InChIKeyFCQVQJHEEDBAHJ-PDEGPIFNSA-N
MW264.32 g/mol
LogP0.76
Rot. Bonds3

About N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (PubChem CID 11242518) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
PubChem CID11242518
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCCC1=C[C@H](CC)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]1NC(C)=O
InChIInChI=1S/C14H20N2O3/c1-4-8-6-9(5-2)12(15-7(3)17)11-10(8)13(18)16-14(11)19/h6,8,10-12H,4-5H2,1-3H3,(H,15,17)(H,16,18,19)/t8-,10-,11-,12+/m0/s1
InChIKeyFCQVQJHEEDBAHJ-PDEGPIFNSA-N
XLogP0.76
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The IUPAC name of N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (CID 11242518) is N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.
What is the SMILES notation for N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The canonical SMILES for N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is CCC1=C[C@H](CC)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The InChIKey is FCQVQJHEEDBAHJ-PDEGPIFNSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-8-6-9(5-2)12(15-7(3)17)11-10(8)13(18)16-14(11)19/h6,8,10-12H,4-5H2,1-3H3,(H,15,17)(H,16,18,19)/t8-,10-,11-,12+/m0/s1.
What are the key properties of N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide has a molecular weight of 264.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is sourced from PubChem (CID 11242518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).