tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C19H24BrN3O2 — CID 66803555

IUPACtert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cn2ccnc2-c2ccc(Br)cc2)C1
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-10-8-14(13-23)12-22-11-9-21-17(22)15-4-6-16(20)7-5-15/h4-7,9,11,14H,8,10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyQZXTZBPPORTTQO-AWEZNQCLSA-N
MW406.32 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 66803555) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID66803555
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Nametert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cn2ccnc2-c2ccc(Br)cc2)C1
InChIInChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-10-8-14(13-23)12-22-11-9-21-17(22)15-4-6-16(20)7-5-15/h4-7,9,11,14H,8,10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyQZXTZBPPORTTQO-AWEZNQCLSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 154882833
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CID 148568248
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 2-[4-(1-methylimidazol-2-yl)phenyl]morpholine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 66803555) is tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cn2ccnc2-c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QZXTZBPPORTTQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-19(2,3)25-18(24)23-10-8-14(13-23)12-22-11-9-21-17(22)15-4-6-16(20)7-5-15/h4-7,9,11,14H,8,10,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66803555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).