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

C20H24BrF2N3O3 — CID 59611390

IUPACtert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C20H24BrF2N3O3/c1-20(2,3)29-19(27)26-10-12(11-28-18(22)23)8-16(26)17-24-9-15(25-17)13-4-6-14(21)7-5-13/h4-7,9,12,16,18H,8,10-11H2,1-3H3,(H,24,25)/t12-,16-/m0/s1
InChIKeyKFXGGPYBSMNPMC-LRDDRELGSA-N
MW472.33 g/mol
LogP5.38
Rot. Bonds5

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

tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 59611390) has the molecular formula C20H24BrF2N3O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID59611390
Molecular FormulaC20H24BrF2N3O3
Molecular Weight472.33 g/mol
Exact Mass471.10
IUPAC Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C20H24BrF2N3O3/c1-20(2,3)29-19(27)26-10-12(11-28-18(22)23)8-16(26)17-24-9-15(25-17)13-4-6-14(21)7-5-13/h4-7,9,12,16,18H,8,10-11H2,1-3H3,(H,24,25)/t12-,16-/m0/s1
InChIKeyKFXGGPYBSMNPMC-LRDDRELGSA-N
XLogP5.38
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 44439663
CID 44439663
CID 58257409
CID 58257409
CID 129096440
CID 129096440
CID 86573399
CID 86573399
CID 10310169
CID 10310169
CID 57611016
CID 57611016
CID 57611030
CID 57611030
CID 57816411
CID 57816411
CID 57816462
CID 57816462
CID 57816534
CID 57816534
CID 57816569
CID 57816569
CID 57816640
CID 57816640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (CID 59611390) is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is KFXGGPYBSMNPMC-LRDDRELGSA-N. The full InChI is InChI=1S/C20H24BrF2N3O3/c1-20(2,3)29-19(27)26-10-12(11-28-18(22)23)8-16(26)17-24-9-15(25-17)13-4-6-14(21)7-5-13/h4-7,9,12,16,18H,8,10-11H2,1-3H3,(H,24,25)/t12-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 472.33 g/mol, XLogP of 5.38, 5 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-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59611390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).