tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate

C12H19BrIN3O2 — CID 88936832

IUPACtert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate
SMILESCI1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ncc(Br)[nH]1
InChIInChI=1S/C12H19BrIN3O2/c1-12(2,3)19-11(18)17-6-5-14(4)9(17)10-15-7-8(13)16-10/h7,9H,5-6H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyCHXVRRGCPMHDQR-SECBINFHSA-N
MW444.11 g/mol
LogP3.56
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate

tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate (PubChem CID 88936832) has the molecular formula C12H19BrIN3O2 and a molecular weight of 444.11 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate
PubChem CID88936832
Molecular FormulaC12H19BrIN3O2
Molecular Weight444.11 g/mol
Exact Mass442.97
IUPAC Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate
SMILESCI1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ncc(Br)[nH]1
InChIInChI=1S/C12H19BrIN3O2/c1-12(2,3)19-11(18)17-6-5-14(4)9(17)10-15-7-8(13)16-10/h7,9H,5-6H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyCHXVRRGCPMHDQR-SECBINFHSA-N
XLogP3.56
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.11
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758
tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate
CID 172992982
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123993723
tert-butyl (1R,3S,5R)-3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90299666
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 90201594
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate
CID 76804833
tert-butyl (2S)-2-[5-(5-bromo-1,3-thiazol-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58427078
tert-butyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67517415
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate (CID 88936832) is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate is CI1CCN(C(=O)OC(C)(C)C)[C@@H]1c1ncc(Br)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate?
The InChIKey is CHXVRRGCPMHDQR-SECBINFHSA-N. The full InChI is InChI=1S/C12H19BrIN3O2/c1-12(2,3)19-11(18)17-6-5-14(4)9(17)10-15-7-8(13)16-10/h7,9H,5-6H2,1-4H3,(H,15,16)/t9-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate?
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate has a molecular weight of 444.11 g/mol, XLogP of 3.56, 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-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate is sourced from PubChem (CID 88936832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).