(3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H21NO2 — CID 134979648

IUPAC(3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O
InChIInChI=1S/C14H21NO2/c1-4-5-6-15-13(16)11-7-9(2)10(3)8-12(11)14(15)17/h11-12H,4-8H2,1-3H3/t11-,12+
InChIKeyMYQZWWXOGYVYCM-TXEJJXNPSA-N
MW235.33 g/mol
LogP2.52
Rot. Bonds3

About (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 134979648) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID134979648
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O
InChIInChI=1S/C14H21NO2/c1-4-5-6-15-13(16)11-7-9(2)10(3)8-12(11)14(15)17/h11-12H,4-8H2,1-3H3/t11-,12+
InChIKeyMYQZWWXOGYVYCM-TXEJJXNPSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.52
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'}

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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
2-[3-(dimethylamino)propyl]-4,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2859057
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
N-Propyl-4-cyclohexene-1,2-dicarboximide
CID 16236
2-Cyclohexyl-5-methyl-4,7,3a,7a-tetrahydroisoindole-1,3-dione
CID 2865009
5,6-Dimethyl-2-propyl-4,7,3a,7a-tetrahydroisoindole-1,3-dione
CID 2971643
3-(5,5-dimethyl-1,3-dioxo-1,3,3a,4,5,6,7,8,9,9a-decahydro-2H-benzo[f]isoindol-2-yl)-N,N,N-trimethylpropan-1-aminium
CID 3790028
(3aS,7aR)-5-buta-1,3-dien-2-yl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101546636
2,5,6-Trimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10726437

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 134979648) is (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MYQZWWXOGYVYCM-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-6-15-13(16)11-7-9(2)10(3)8-12(11)14(15)17/h11-12H,4-8H2,1-3H3/t11-,12+.
What are the key properties of (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 235.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 134979648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).