2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide

C15H21N3O4 — CID 7952220

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCC(C)CNC(=O)NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C15H21N3O4/c1-9(2)7-16-15(22)17-12(19)8-18-13(20)10-5-3-4-6-11(10)14(18)21/h3-4,9-11H,5-8H2,1-2H3,(H2,16,17,19,22)/t10-,11-/m1/s1
InChIKeyANIRJNWAYBEMDO-GHMZBOCLSA-N
MW307.35 g/mol
LogP0.42
Rot. Bonds4

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide (PubChem CID 7952220) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide
PubChem CID7952220
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide
SMILESCC(C)CNC(=O)NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C15H21N3O4/c1-9(2)7-16-15(22)17-12(19)8-18-13(20)10-5-3-4-6-11(10)14(18)21/h3-4,9-11H,5-8H2,1-2H3,(H2,16,17,19,22)/t10-,11-/m1/s1
InChIKeyANIRJNWAYBEMDO-GHMZBOCLSA-N
XLogP0.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7952014
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(propylcarbamoyl)acetamide
CID 7952223
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351013
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(tert-butylcarbamoyl)acetamide
CID 7952001
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclopropylcarbamoyl)acetamide
CID 7951962
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 124734528
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-ynylacetamide
CID 8581257
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 11930021
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581275
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 124828647
N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 17396578

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide (CID 7952220) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide is CC(C)CNC(=O)NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide?
The InChIKey is ANIRJNWAYBEMDO-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9(2)7-16-15(22)17-12(19)8-18-13(20)10-5-3-4-6-11(10)14(18)21/h3-4,9-11H,5-8H2,1-2H3,(H2,16,17,19,22)/t10-,11-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide has a molecular weight of 307.35 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylpropylcarbamoyl)acetamide is sourced from PubChem (CID 7952220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).