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

C22H26BrN3O2 — CID 67949494

IUPACtert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(Br)cccc3c2)N1
InChIInChI=1S/C22H26BrN3O2/c1-22(2,3)28-21(27)26-11-5-8-19(26)20-24-13-18(25-20)15-9-10-16-14(12-15)6-4-7-17(16)23/h4,6-7,9-10,12,18-19H,5,8,11,13H2,1-3H3,(H,24,25)/t18?,19-/m0/s1
InChIKeyHFEMZNUPJGERKB-GGYWPGCISA-N
MW444.37 g/mol
LogP5.04
Rot. Bonds2

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

tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67949494) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67949494
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Nametert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(Br)cccc3c2)N1
InChIInChI=1S/C22H26BrN3O2/c1-22(2,3)28-21(27)26-11-5-8-19(26)20-24-13-18(25-20)15-9-10-16-14(12-15)6-4-7-17(16)23/h4,6-7,9-10,12,18-19H,5,8,11,13H2,1-3H3,(H,24,25)/t18?,19-/m0/s1
InChIKeyHFEMZNUPJGERKB-GGYWPGCISA-N
XLogP5.04
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67949494) is tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(Br)cccc3c2)N1.
What is the InChIKey of tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HFEMZNUPJGERKB-GGYWPGCISA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-22(2,3)28-21(27)26-11-5-8-19(26)20-24-13-18(25-20)15-9-10-16-14(12-15)6-4-7-17(16)23/h4,6-7,9-10,12,18-19H,5,8,11,13H2,1-3H3,(H,24,25)/t18?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(5-bromonaphthalen-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67949494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).