benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C21H19BrFN3O2 — CID 59166570

IUPACbenzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C21H19BrFN3O2/c22-15-8-9-16(17(23)11-15)18-12-24-20(25-18)19-7-4-10-26(19)21(27)28-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19H,4,7,10,13H2,(H,24,25)/t19-/m0/s1
InChIKeyKCCARDJAVOIFTQ-IBGZPJMESA-N
MW444.30 g/mol
LogP5.45
Rot. Bonds4

About benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59166570) has the molecular formula C21H19BrFN3O2 and a molecular weight of 444.30 g/mol. Its IUPAC name is benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59166570
Molecular FormulaC21H19BrFN3O2
Molecular Weight444.30 g/mol
Exact Mass443.06
IUPAC Namebenzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C21H19BrFN3O2/c22-15-8-9-16(17(23)11-15)18-12-24-20(25-18)19-7-4-10-26(19)21(27)28-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19H,4,7,10,13H2,(H,24,25)/t19-/m0/s1
InChIKeyKCCARDJAVOIFTQ-IBGZPJMESA-N
XLogP5.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.30
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59166570) is benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2F)[nH]1.
What is the InChIKey of benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is KCCARDJAVOIFTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19BrFN3O2/c22-15-8-9-16(17(23)11-15)18-12-24-20(25-18)19-7-4-10-26(19)21(27)28-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19H,4,7,10,13H2,(H,24,25)/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 444.30 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59166570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).