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

C18H24BrN3O3 — CID 71111946

IUPACtert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C1=NCC(c2ccc(Br)cc2)N1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-10-13(23)8-15(22)16-20-9-14(21-16)11-4-6-12(19)7-5-11/h4-7,13-15,23H,8-10H2,1-3H3,(H,20,21)/t13-,14?,15-/m0/s1
InChIKeyAJHXXCPNGGUWAT-LWEDLAQUSA-N
MW410.31 g/mol
LogP2.86
Rot. Bonds2

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

tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 71111946) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID71111946
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C1=NCC(c2ccc(Br)cc2)N1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-10-13(23)8-15(22)16-20-9-14(21-16)11-4-6-12(19)7-5-11/h4-7,13-15,23H,8-10H2,1-3H3,(H,20,21)/t13-,14?,15-/m0/s1
InChIKeyAJHXXCPNGGUWAT-LWEDLAQUSA-N
XLogP2.86
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 71111946) is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C1=NCC(c2ccc(Br)cc2)N1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AJHXXCPNGGUWAT-LWEDLAQUSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-10-13(23)8-15(22)16-20-9-14(21-16)11-4-6-12(19)7-5-11/h4-7,13-15,23H,8-10H2,1-3H3,(H,20,21)/t13-,14?,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 410.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 71111946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).