tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C18H24BrN3O2 — CID 67949497

IUPACtert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cccc(Br)c2)N1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-9-5-8-15(22)16-20-11-14(21-16)12-6-4-7-13(19)10-12/h4,6-7,10,14-15H,5,8-9,11H2,1-3H3,(H,20,21)/t14?,15-/m0/s1
InChIKeyXHZBWVHXMSDDJH-LOACHALJSA-N
MW394.31 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67949497) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67949497
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Nametert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cccc(Br)c2)N1
InChIInChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-9-5-8-15(22)16-20-11-14(21-16)12-6-4-7-13(19)10-12/h4,6-7,10,14-15H,5,8-9,11H2,1-3H3,(H,20,21)/t14?,15-/m0/s1
InChIKeyXHZBWVHXMSDDJH-LOACHALJSA-N
XLogP3.89
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.89
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-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67949497) is tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2cccc(Br)c2)N1.
What is the InChIKey of tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XHZBWVHXMSDDJH-LOACHALJSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-18(2,3)24-17(23)22-9-5-8-15(22)16-20-11-14(21-16)12-6-4-7-13(19)10-12/h4,6-7,10,14-15H,5,8-9,11H2,1-3H3,(H,20,21)/t14?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 3.89, 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-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67949497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).