1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate

C11H16F2INO4 — CID 177206838

IUPAC1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(F)(F)[C@H](I)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F2INO4/c1-10(2,3)19-9(17)15-6(7(16)18-4)5-11(12,13)8(15)14/h6,8H,5H2,1-4H3/t6?,8-/m1/s1
InChIKeySLYDHBXPZCUWMX-QFSRMBNQSA-N
MW391.15 g/mol
LogP2.57
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate (PubChem CID 177206838) has the molecular formula C11H16F2INO4 and a molecular weight of 391.15 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate
PubChem CID177206838
Molecular FormulaC11H16F2INO4
Molecular Weight391.15 g/mol
Exact Mass391.01
IUPAC Name1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(F)(F)[C@H](I)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F2INO4/c1-10(2,3)19-9(17)15-6(7(16)18-4)5-11(12,13)8(15)14/h6,8H,5H2,1-4H3/t6?,8-/m1/s1
InChIKeySLYDHBXPZCUWMX-QFSRMBNQSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583
2-O-tert-butyl 3-O-methyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;methane
CID 158948654
2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
CID 130400752
2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 172839315
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2R)-6-ethyl-4,4-difluoro-3-methylpiperidine-1,2-dicarboxylate
CID 90328367

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate (CID 177206838) is 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(F)(F)[C@H](I)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate?
The InChIKey is SLYDHBXPZCUWMX-QFSRMBNQSA-N. The full InChI is InChI=1S/C11H16F2INO4/c1-10(2,3)19-9(17)15-6(7(16)18-4)5-11(12,13)8(15)14/h6,8H,5H2,1-4H3/t6?,8-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate has a molecular weight of 391.15 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177206838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).