2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

C21H29NO4 — CID 24769880

IUPAC2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-17-12-8-7-11-16(17)13-18(22)19(23)25-14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyJWTZAJHMKKZUSQ-BZSNNMDCSA-N
MW359.47 g/mol
LogP4.30
Rot. Bonds3

About 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (PubChem CID 24769880) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
PubChem CID24769880
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-17-12-8-7-11-16(17)13-18(22)19(23)25-14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyJWTZAJHMKKZUSQ-BZSNNMDCSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate (CID 24769880) is 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
The InChIKey is JWTZAJHMKKZUSQ-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-17-12-8-7-11-16(17)13-18(22)19(23)25-14-15-9-5-4-6-10-15/h4-6,9-10,16-18H,7-8,11-14H2,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 24769880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).