tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate

C12H15F2I2N3O2 — CID 90385537

IUPACtert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1nc(I)c(I)[nH]1
InChIInChI=1S/C12H15F2I2N3O2/c1-11(2,3)21-10(20)19-5-12(13,14)4-6(19)9-17-7(15)8(16)18-9/h6H,4-5H2,1-3H3,(H,17,18)/t6-/m0/s1
InChIKeySRFXBUXAMAEZQW-LURJTMIESA-N
MW525.08 g/mol
LogP3.94
Rot. Bonds1

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

tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 90385537) has the molecular formula C12H15F2I2N3O2 and a molecular weight of 525.08 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID90385537
Molecular FormulaC12H15F2I2N3O2
Molecular Weight525.08 g/mol
Exact Mass524.92
IUPAC Nametert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1nc(I)c(I)[nH]1
InChIInChI=1S/C12H15F2I2N3O2/c1-11(2,3)21-10(20)19-5-12(13,14)4-6(19)9-17-7(15)8(16)18-9/h6H,4-5H2,1-3H3,(H,17,18)/t6-/m0/s1
InChIKeySRFXBUXAMAEZQW-LURJTMIESA-N
XLogP3.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.08
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-2-(4,5-dibromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 68309037
(S)-tert-butyl 2-(4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 70648872
tert-butyl 2-[4-iodo-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77889012
tert-butyl (2S)-4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 90053944
tert-butyl (2S,4S)-4-fluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 117960811
tert-butyl (2S,4S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 117960812
tert-butyl 4,4-difluoro-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 118314445
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118314448
tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 123782690
(2S,4S)-tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 53261950
Tert-butyl 2-(4,5-dibromo-1H-imidazol-2-YL)pyrrolidine-1-carboxylate
CID 53429454
(S)-tert-Butyl 2-(4,5-dibromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 56605191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (CID 90385537) is tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1nc(I)c(I)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is SRFXBUXAMAEZQW-LURJTMIESA-N. The full InChI is InChI=1S/C12H15F2I2N3O2/c1-11(2,3)21-10(20)19-5-12(13,14)4-6(19)9-17-7(15)8(16)18-9/h6H,4-5H2,1-3H3,(H,17,18)/t6-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4,5-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 525.08 g/mol, XLogP of 3.94, 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-diiodo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90385537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).