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

C21H23F2N3O2 — CID 58427181

IUPACtert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCc1ccc2c(ccc3[nH]c([C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)nc32)c1
InChIInChI=1S/C21H23F2N3O2/c1-12-5-7-14-13(9-12)6-8-15-17(14)25-18(24-15)16-10-21(22,23)11-26(16)19(27)28-20(2,3)4/h5-9,16H,10-11H2,1-4H3,(H,24,25)/t16-/m0/s1
InChIKeyWYAYFAUFMGUNAL-INIZCTEOSA-N
MW387.43 g/mol
LogP5.34
Rot. Bonds1

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

tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58427181) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID58427181
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCc1ccc2c(ccc3[nH]c([C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)nc32)c1
InChIInChI=1S/C21H23F2N3O2/c1-12-5-7-14-13(9-12)6-8-15-17(14)25-18(24-15)16-10-21(22,23)11-26(16)19(27)28-20(2,3)4/h5-9,16H,10-11H2,1-4H3,(H,24,25)/t16-/m0/s1
InChIKeyWYAYFAUFMGUNAL-INIZCTEOSA-N
XLogP5.34
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate (CID 58427181) is tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate is Cc1ccc2c(ccc3[nH]c([C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)nc32)c1.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is WYAYFAUFMGUNAL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-12-5-7-14-13(9-12)6-8-15-17(14)25-18(24-15)16-10-21(22,23)11-26(16)19(27)28-20(2,3)4/h5-9,16H,10-11H2,1-4H3,(H,24,25)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58427181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).