5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid

C15H23NO4 — CID 18931467

IUPAC5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
SMILESCC1C=CC2CN(C(=O)OC(C)(C)C)CC2C1C(=O)O
InChIInChI=1S/C15H23NO4/c1-9-5-6-10-7-16(14(19)20-15(2,3)4)8-11(10)12(9)13(17)18/h5-6,9-12H,7-8H2,1-4H3,(H,17,18)
InChIKeyOOFCTMZQTAWQKI-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.38
Rot. Bonds1

About 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid

5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid (PubChem CID 18931467) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
PubChem CID18931467
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
SMILESCC1C=CC2CN(C(=O)OC(C)(C)C)CC2C1C(=O)O
InChIInChI=1S/C15H23NO4/c1-9-5-6-10-7-16(14(19)20-15(2,3)4)8-11(10)12(9)13(17)18/h5-6,9-12H,7-8H2,1-4H3,(H,17,18)
InChIKeyOOFCTMZQTAWQKI-UHFFFAOYSA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid (CID 18931467) is 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid is CC1C=CC2CN(C(=O)OC(C)(C)C)CC2C1C(=O)O.
What is the InChIKey of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid?
The InChIKey is OOFCTMZQTAWQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-5-6-10-7-16(14(19)20-15(2,3)4)8-11(10)12(9)13(17)18/h5-6,9-12H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid?
5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 18931467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).