2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid

C19H25NO3 — CID 138039628

IUPAC2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2CCCCC2(C(=O)O)C1c1ccccc1
InChIInChI=1S/C19H25NO3/c1-18(2,3)20-15(13-9-5-4-6-10-13)19(17(22)23)12-8-7-11-14(19)16(20)21/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3,(H,22,23)
InChIKeyTYBFWGXZWTVZAW-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.63
Rot. Bonds2

About 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid

2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid (PubChem CID 138039628) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid
PubChem CID138039628
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2CCCCC2(C(=O)O)C1c1ccccc1
InChIInChI=1S/C19H25NO3/c1-18(2,3)20-15(13-9-5-4-6-10-13)19(17(22)23)12-8-7-11-14(19)16(20)21/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3,(H,22,23)
InChIKeyTYBFWGXZWTVZAW-UHFFFAOYSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid (CID 138039628) is 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid is CC(C)(C)N1C(=O)C2CCCCC2(C(=O)O)C1c1ccccc1.
What is the InChIKey of 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid?
The InChIKey is TYBFWGXZWTVZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-18(2,3)20-15(13-9-5-4-6-10-13)19(17(22)23)12-8-7-11-14(19)16(20)21/h4-6,9-10,14-15H,7-8,11-12H2,1-3H3,(H,22,23).
What are the key properties of 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid?
2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-oxo-3-phenyl-3,4,5,6,7,7a-hexahydroisoindole-3a-carboxylic acid is sourced from PubChem (CID 138039628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).