(3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H17NO2 — CID 91733922

IUPAC(3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C12H17NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+
InChIKeyHZZBHUQGZJXCEV-AOOOYVTPSA-N
MW207.27 g/mol
LogP1.74
Rot. Bonds3

About (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 91733922) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID91733922
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C12H17NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+
InChIKeyHZZBHUQGZJXCEV-AOOOYVTPSA-N
XLogP1.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 95074
[3-(4,6-Dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-propyl]-trimethyl-ammonium
CID 646692
1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide
CID 85851
2-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N,N-diethylacetamide
CID 651654
2-[3-(dimethylamino)propyl]-4,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2859057
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(2-propynyl)-
CID 41064
Pyrrolidine, 1-((6-methyl-3-cyclohexen-1-yl)carbonyl)-
CID 3050744
4-Cyclohexene-1,2-dicarboximide, N-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-
CID 3056763
2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11355578
3-(1,3-Diketo-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethyl-ammonium;iodide
CID 646693
2-Ethyl-5,6-dimethyl-4,7,3a,7a-tetrahydroisoindole-1,3-dione
CID 2954371
2-Ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 601567

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 91733922) is (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HZZBHUQGZJXCEV-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+.
What are the key properties of (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 207.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-butyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 91733922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).