N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

C12H16N2O3 — CID 56602310

IUPACN-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)=CC[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C12H16N2O3/c1-6-4-5-8-9(10(6)13-7(2)15)12(17)14(3)11(8)16/h4,8-10H,5H2,1-3H3,(H,13,15)/t8-,9-,10+/m0/s1
InChIKeyQQBUCFKUHMCECL-LPEHRKFASA-N
MW236.27 g/mol
LogP0.07
Rot. Bonds1

About N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (PubChem CID 56602310) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
PubChem CID56602310
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)=CC[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C12H16N2O3/c1-6-4-5-8-9(10(6)13-7(2)15)12(17)14(3)11(8)16/h4,8-10H,5H2,1-3H3,(H,13,15)/t8-,9-,10+/m0/s1
InChIKeyQQBUCFKUHMCECL-LPEHRKFASA-N
XLogP0.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
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,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The IUPAC name of N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (CID 56602310) is N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.
What is the SMILES notation for N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The canonical SMILES for N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is CC(=O)N[C@@H]1C(C)=CC[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The InChIKey is QQBUCFKUHMCECL-LPEHRKFASA-N. The full InChI is InChI=1S/C12H16N2O3/c1-6-4-5-8-9(10(6)13-7(2)15)12(17)14(3)11(8)16/h4,8-10H,5H2,1-3H3,(H,13,15)/t8-,9-,10+/m0/s1.
What are the key properties of N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide has a molecular weight of 236.27 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7aS)-2,5-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is sourced from PubChem (CID 56602310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).