4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

C13H21NO3 — CID 141181267

IUPAC4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N1C[C@H]2CCCC[C@H]2C1)C(=O)O
InChIInChI=1S/C13H21NO3/c1-9(13(16)17)6-12(15)14-7-10-4-2-3-5-11(10)8-14/h9-11H,2-8H2,1H3,(H,16,17)/t9?,10-,11+
InChIKeyBSNSKDBJPMYZRD-FGWVZKOKSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds3

About 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid

4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 141181267) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
PubChem CID141181267
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N1C[C@H]2CCCC[C@H]2C1)C(=O)O
InChIInChI=1S/C13H21NO3/c1-9(13(16)17)6-12(15)14-7-10-4-2-3-5-11(10)8-14/h9-11H,2-8H2,1H3,(H,16,17)/t9?,10-,11+
InChIKeyBSNSKDBJPMYZRD-FGWVZKOKSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

6-(1,3-dioxooctahydro-2H-isoindol-2-yl)hexanoic acid
CID 2854246
2-(Pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2837862
1-(2,3-Dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4961702
Methyl 3-methyl-4-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-oxobutanoate
CID 71853340
4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid
CID 2047070
4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic Acid
CID 2770877
1-Cyclohexylmethyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 11310675
4-(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butaneperoxoic acid
CID 19435985
4-(1,3,3a,4,5,6,7,7a-Octahydroisoindol-2-yl)-2-(cyclohexylmethyl)-4-oxobutanoic acid
CID 19769772
1-(2-Ethylhexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 53215499
4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(cyclohexylmethyl)-4-oxobutanoic acid
CID 53727015
1-(2-Cyclohexylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54932563

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid (CID 141181267) is 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is CC(CC(=O)N1C[C@H]2CCCC[C@H]2C1)C(=O)O.
What is the InChIKey of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
The InChIKey is BSNSKDBJPMYZRD-FGWVZKOKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(13(16)17)6-12(15)14-7-10-4-2-3-5-11(10)8-14/h9-11H,2-8H2,1H3,(H,16,17)/t9?,10-,11+.
What are the key properties of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid?
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 141181267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).