tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

C22H22BrF2N3O2 — CID 58545571

IUPACtert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1
InChIInChI=1S/C22H22BrF2N3O2/c1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyBNHMLSFZSICATP-SFHVURJKSA-N
MW478.34 g/mol
LogP6.31
Rot. Bonds2

About tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 58545571) has the molecular formula C22H22BrF2N3O2 and a molecular weight of 478.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID58545571
Molecular FormulaC22H22BrF2N3O2
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC Nametert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1
InChIInChI=1S/C22H22BrF2N3O2/c1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyBNHMLSFZSICATP-SFHVURJKSA-N
XLogP6.31
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 56.31
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-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (CID 58545571) is tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is BNHMLSFZSICATP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22BrF2N3O2/c1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 478.34 g/mol, XLogP of 6.31, 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-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58545571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).