2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C22H31NO5 — CID 23074753

IUPAC2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCOc1ccc(COC(=O)N2C(C(=O)OC(C)(C)C)CC3CCCCC32)cc1
InChIInChI=1S/C22H31NO5/c1-22(2,3)28-20(24)19-13-16-7-5-6-8-18(16)23(19)21(25)27-14-15-9-11-17(26-4)12-10-15/h9-12,16,18-19H,5-8,13-14H2,1-4H3
InChIKeyYHJTZPHVTRAZIJ-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.31
Rot. Bonds4

About 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 23074753) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID23074753
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCOc1ccc(COC(=O)N2C(C(=O)OC(C)(C)C)CC3CCCCC32)cc1
InChIInChI=1S/C22H31NO5/c1-22(2,3)28-20(24)19-13-16-7-5-6-8-18(16)23(19)21(25)27-14-15-9-11-17(26-4)12-10-15/h9-12,16,18-19H,5-8,13-14H2,1-4H3
InChIKeyYHJTZPHVTRAZIJ-UHFFFAOYSA-N
XLogP4.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-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

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 23074753) is 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is COc1ccc(COC(=O)N2C(C(=O)OC(C)(C)C)CC3CCCCC32)cc1.
What is the InChIKey of 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is YHJTZPHVTRAZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-22(2,3)28-20(24)19-13-16-7-5-6-8-18(16)23(19)21(25)27-14-15-9-11-17(26-4)12-10-15/h9-12,16,18-19H,5-8,13-14H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-[(4-methoxyphenyl)methyl] 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 23074753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).