tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

C20H21F2N3O2 — CID 123833016

IUPACtert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3ccccc32)[nH]1
InChIInChI=1S/C20H21F2N3O2/c1-19(2,3)27-18(26)25-11-20(21,22)10-15(25)17-23-14-9-8-12-6-4-5-7-13(12)16(14)24-17/h4-9,15H,10-11H2,1-3H3,(H,23,24)
InChIKeyPTEOLGOSCNIQFG-UHFFFAOYSA-N
MW373.40 g/mol
LogP5.03
Rot. Bonds1

About tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 123833016) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID123833016
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3ccccc32)[nH]1
InChIInChI=1S/C20H21F2N3O2/c1-19(2,3)27-18(26)25-11-20(21,22)10-15(25)17-23-14-9-8-12-6-4-5-7-13(12)16(14)24-17/h4-9,15H,10-11H2,1-3H3,(H,23,24)
InChIKeyPTEOLGOSCNIQFG-UHFFFAOYSA-N
XLogP5.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4R)-4-(methoxymethyl)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 122450858
tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67992849
tert-butyl (2S,3aS,6aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 122450852
tert-butyl (2S,4S)-4-methyl-2-[7-(2-trimethylsilylethynyl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58384738
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-thieno[2,3-e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53240476
tert-butyl (2S,3aS,6aR)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
CID 122450861
tert-butyl (4S)-2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
CID 129108095
tert-butyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-4,4-difluoro-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
CID 163767054
tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate
CID 66837263
tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
CID 136608706
methyl N-[(2S)-1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4,4-difluoropyrrolidin-2-yl]-3H-thieno[2,3-e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70937450
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (CID 123833016) is tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1c1nc2c(ccc3ccccc32)[nH]1.
What is the InChIKey of tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is PTEOLGOSCNIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-19(2,3)27-18(26)25-11-20(21,22)10-15(25)17-23-14-9-8-12-6-4-5-7-13(12)16(14)24-17/h4-9,15H,10-11H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 373.40 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 123833016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).