tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate

C23H29N3O3 — CID 122450858

About tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 122450858) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
• PubChem CID: 122450858
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
• SMILES: COC[C@@H]1C[C@@H](c2nc3c(ccc4cc(C)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C23H29N3O3/c1-14-6-8-17-16(10-14)7-9-18-20(17)25-21(24-18)19-11-15(13-28-5)12-26(19)22(27)29-23(2,3)4/h6-10,15,19H,11-13H2,1-5H3,(H,24,25)/t15-,19+/m1/s1
• InChIKey: KHLWWKYRYLZELF-BEFAXECRSA-N
• XLogP: 4.97
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate (CID 122450858) is tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate is COC[C@@H]1C[C@@H](c2nc3c(ccc4cc(C)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate?

The InChIKey is KHLWWKYRYLZELF-BEFAXECRSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14-6-8-17-16(10-14)7-9-18-20(17)25-21(24-18)19-11-15(13-28-5)12-26(19)22(27)29-23(2,3)4/h6-10,15,19H,11-13H2,1-5H3,(H,24,25)/t15-,19+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122450858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).