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

C19H26BrN3O2 — CID 123267274

IUPACtert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C2N=C(c3ccc(Br)cc3)CN2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrN3O2/c1-12-5-10-16(23(12)18(24)25-19(2,3)4)17-21-11-15(22-17)13-6-8-14(20)9-7-13/h6-9,12,16-17,21H,5,10-11H2,1-4H3
InChIKeyARFPLJPIDGRWSW-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.96
Rot. Bonds2

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

tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 123267274) has the molecular formula C19H26BrN3O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
PubChem CID123267274
Molecular FormulaC19H26BrN3O2
Molecular Weight408.34 g/mol
Exact Mass407.12
IUPAC Nametert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate
SMILESCC1CCC(C2N=C(c3ccc(Br)cc3)CN2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrN3O2/c1-12-5-10-16(23(12)18(24)25-19(2,3)4)17-21-11-15(22-17)13-6-8-14(20)9-7-13/h6-9,12,16-17,21H,5,10-11H2,1-4H3
InChIKeyARFPLJPIDGRWSW-UHFFFAOYSA-N
XLogP3.96
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 68089784
Tert-butyl 2-(4-bromophenyl)-3-thioxo-1,4,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 53337541
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498663
tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498851
tert-butyl (2S)-2-[3-(4-bromophenyl)-2H-pyrrol-5-yl]pyrrolidine-1-carboxylate
CID 59615867
tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67949497
tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 68089789
tert-butyl (2R,3S)-2-[2-(4-bromophenyl)ethylamino]-3,5-dimethylpyrrolidine-1-carboxylate
CID 69940023
tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 70801851
tert-butyl (2R,3R,5S)-5-[5-(4-bromophenyl)-4H-imidazol-2-yl]-2,3-dimethylpyrrolidine-1-carboxylate
CID 89552479
tert-butyl 2-[4-(3-methylphenyl)-2,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 90715149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate (CID 123267274) is tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is CC1CCC(C2N=C(c3ccc(Br)cc3)CN2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is ARFPLJPIDGRWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2/c1-12-5-10-16(23(12)18(24)25-19(2,3)4)17-21-11-15(22-17)13-6-8-14(20)9-7-13/h6-9,12,16-17,21H,5,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-bromophenyl)-2,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123267274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).