tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate

C19H24BrN3O4 — CID 142572350

IUPACtert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC1C1=N[C@@](C)(c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C19H24BrN3O4/c1-18(2,3)27-17(26)23-10-13(24)9-14(23)15-21-16(25)19(4,22-15)11-5-7-12(20)8-6-11/h5-8,13-14,24H,9-10H2,1-4H3,(H,21,22,25)/t13-,14?,19+/m1/s1
InChIKeyFKCKKTNMDLPHLB-QWYDSHIESA-N
MW438.32 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 142572350) has the molecular formula C19H24BrN3O4 and a molecular weight of 438.32 g/mol. Its IUPAC name is tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID142572350
Molecular FormulaC19H24BrN3O4
Molecular Weight438.32 g/mol
Exact Mass437.10
IUPAC Nametert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC1C1=N[C@@](C)(c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C19H24BrN3O4/c1-18(2,3)27-17(26)23-10-13(24)9-14(23)15-21-16(25)19(4,22-15)11-5-7-12(20)8-6-11/h5-8,13-14,24H,9-10H2,1-4H3,(H,21,22,25)/t13-,14?,19+/m1/s1
InChIKeyFKCKKTNMDLPHLB-QWYDSHIESA-N
XLogP2.56
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 142572350) is tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)CC1C1=N[C@@](C)(c2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is FKCKKTNMDLPHLB-QWYDSHIESA-N. The full InChI is InChI=1S/C19H24BrN3O4/c1-18(2,3)27-17(26)23-10-13(24)9-14(23)15-21-16(25)19(4,22-15)11-5-7-12(20)8-6-11/h5-8,13-14,24H,9-10H2,1-4H3,(H,21,22,25)/t13-,14?,19+/m1/s1.
What are the key properties of tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 438.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142572350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).