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

C19H24BrN3O3 — CID 59611234

IUPACtert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C19H24BrN3O3/c1-18(2,3)26-17(25)23-11-5-6-14(23)15-21-16(24)19(4,22-15)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,21,22,24)/t14-,19?/m0/s1
InChIKeyWBNUBHSIPIAXCM-KTQQKIMGSA-N
MW422.32 g/mol
LogP3.59
Rot. Bonds2

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

tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59611234) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59611234
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C19H24BrN3O3/c1-18(2,3)26-17(25)23-11-5-6-14(23)15-21-16(24)19(4,22-15)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,21,22,24)/t14-,19?/m0/s1
InChIKeyWBNUBHSIPIAXCM-KTQQKIMGSA-N
XLogP3.59
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 68089784
[6-(5-Bromo-2-fluoro-phenyl)-4,6-dimethyl-5-oxo-3,4,5,6-tetrahydro-pyrazin-2-yl]-carbamic acid tert-butyl ester
CID 68109849
tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59610631
tert-butyl (2S)-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610663
2-[5-(4-Bromo-phenyl)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66620455
2-[1-(4-Bromo-phenyl)-1-carbamoyl-ethylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66620592
2-{5-Methyl-4-oxo-5-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-4,5-dihydro-1h-imidazol-2-yl}-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66620709
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67522733
tert-butyl (2S)-2-[5-(3-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67949497
methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67992916
tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 68089789
tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate
CID 70831108

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59611234) is tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WBNUBHSIPIAXCM-KTQQKIMGSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-18(2,3)26-17(25)23-11-5-6-14(23)15-21-16(24)19(4,22-15)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,21,22,24)/t14-,19?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59611234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).