tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C22H24BrN3O2 — CID 58384622

IUPACtert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(Br)cc3)cc2[nH]1
InChIInChI=1S/C22H24BrN3O2/c1-22(2,3)28-21(27)26-12-4-5-19(26)20-24-17-11-8-15(13-18(17)25-20)14-6-9-16(23)10-7-14/h6-11,13,19H,4-5,12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyLLPDJDYAGIIDOK-IBGZPJMESA-N
MW442.36 g/mol
LogP6.06
Rot. Bonds2

About tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384622) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384622
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Nametert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(Br)cc3)cc2[nH]1
InChIInChI=1S/C22H24BrN3O2/c1-22(2,3)28-21(27)26-12-4-5-19(26)20-24-17-11-8-15(13-18(17)25-20)14-6-9-16(23)10-7-14/h6-11,13,19H,4-5,12H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyLLPDJDYAGIIDOK-IBGZPJMESA-N
XLogP6.06
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384622) is tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(Br)cc3)cc2[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is LLPDJDYAGIIDOK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-22(2,3)28-21(27)26-12-4-5-19(26)20-24-17-11-8-15(13-18(17)25-20)14-6-9-16(23)10-7-14/h6-11,13,19H,4-5,12H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 442.36 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-(4-bromophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58384622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).