2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate

C22H25NO4 — CID 142960074

IUPAC2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO4/c1-21(2,3)27-20(25)23-15-17-12-8-9-13-18(17)22(23,19(24)26-4)14-16-10-6-5-7-11-16/h5-13H,14-15H2,1-4H3
InChIKeyFYJSRFIHAJPSFJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.05
Rot. Bonds3

About 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate (PubChem CID 142960074) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
PubChem CID142960074
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
SMILESCOC(=O)C1(Cc2ccccc2)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H25NO4/c1-21(2,3)27-20(25)23-15-17-12-8-9-13-18(17)22(23,19(24)26-4)14-16-10-6-5-7-11-16/h5-13H,14-15H2,1-4H3
InChIKeyFYJSRFIHAJPSFJ-UHFFFAOYSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate 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

1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3H-isoindole-1-carboxylic acid
CID 11362754
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate
CID 70255722
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792
3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate
CID 58928029
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
tert-butyl 3,3-dibenzylmorpholine-4-carboxylate
CID 70061037
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11152265

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate (CID 142960074) is 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate is COC(=O)C1(Cc2ccccc2)c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate?
The InChIKey is FYJSRFIHAJPSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-21(2,3)27-20(25)23-15-17-12-8-9-13-18(17)22(23,19(24)26-4)14-16-10-6-5-7-11-16/h5-13H,14-15H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate is sourced from PubChem (CID 142960074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).