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

C19H24BrN3O3 — CID 56962039

IUPACtert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(24)23-11-14(25-4)9-16(23)17-21-10-15(22-17)12-5-7-13(20)8-6-12/h5-8,10,14,16H,9,11H2,1-4H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyHMBPBABUQSPBMV-HOCLYGCPSA-N
MW422.32 g/mol
LogP4.54
Rot. Bonds3

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

tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 56962039) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID56962039
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(24)23-11-14(25-4)9-16(23)17-21-10-15(22-17)12-5-7-13(20)8-6-12/h5-8,10,14,16H,9,11H2,1-4H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyHMBPBABUQSPBMV-HOCLYGCPSA-N
XLogP4.54
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
CID 123671831
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054
tert-butyl (2S,4S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 86680913
tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123240026
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
CID 59610838
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate (CID 56962039) is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is HMBPBABUQSPBMV-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(24)23-11-14(25-4)9-16(23)17-21-10-15(22-17)12-5-7-13(20)8-6-12/h5-8,10,14,16H,9,11H2,1-4H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 56962039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).