tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate

C14H21Br2N3O2 — CID 66837263

IUPACtert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)C[C@@H](c2nc(Br)c(Br)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21Br2N3O2/c1-13(2,3)21-12(20)19-7-14(4,5)6-8(19)11-17-9(15)10(16)18-11/h8H,6-7H2,1-5H3,(H,17,18)/t8-/m0/s1
InChIKeyOKFWGMDGLZSMBU-QMMMGPOBSA-N
MW423.15 g/mol
LogP4.64
Rot. Bonds1

About tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 66837263) has the molecular formula C14H21Br2N3O2 and a molecular weight of 423.15 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate
PubChem CID66837263
Molecular FormulaC14H21Br2N3O2
Molecular Weight423.15 g/mol
Exact Mass421.00
IUPAC Nametert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)C[C@@H](c2nc(Br)c(Br)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21Br2N3O2/c1-13(2,3)21-12(20)19-7-14(4,5)6-8(19)11-17-9(15)10(16)18-11/h8H,6-7H2,1-5H3,(H,17,18)/t8-/m0/s1
InChIKeyOKFWGMDGLZSMBU-QMMMGPOBSA-N
XLogP4.64
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.15
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
tert-butyl (2S)-2-[5-[5-[2-[(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-3H-indol-2-yl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 58348589
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 123833016
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833
tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl (2R)-2-(aminomethyl)-5,5-dimethylpiperidine-1-carboxylate
CID 124603858
tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67992849
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758
tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate
CID 156701730

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate (CID 66837263) is tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate is CC1(C)C[C@@H](c2nc(Br)c(Br)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is OKFWGMDGLZSMBU-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H21Br2N3O2/c1-13(2,3)21-12(20)19-7-14(4,5)6-8(19)11-17-9(15)10(16)18-11/h8H,6-7H2,1-5H3,(H,17,18)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 423.15 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4,5-dibromo-1H-imidazol-2-yl)-4,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66837263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).