benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate

C13H12F2INO3 — CID 71744036

IUPACbenzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(CI)C(F)(F)C1=O
InChIInChI=1S/C13H12F2INO3/c14-13(15)10(6-16)7-17(11(13)18)12(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyLENBKCFEOXRAFP-UHFFFAOYSA-N
MW395.14 g/mol
LogP2.85
Rot. Bonds3

About benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate

benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 71744036) has the molecular formula C13H12F2INO3 and a molecular weight of 395.14 g/mol. Its IUPAC name is benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID71744036
Molecular FormulaC13H12F2INO3
Molecular Weight395.14 g/mol
Exact Mass394.98
IUPAC Namebenzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(CI)C(F)(F)C1=O
InChIInChI=1S/C13H12F2INO3/c14-13(15)10(6-16)7-17(11(13)18)12(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyLENBKCFEOXRAFP-UHFFFAOYSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646
benzyl 2-oxo-1,3-thiazolidine-3-carboxylate
CID 86013885
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl 3-(4-chlorophenyl)-2-oxoazetidine-1-carboxylate
CID 166438404
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 2,4-dioxopyrrolidine-1-carboxylate
CID 10847223
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
[(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate
CID 10830525
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate (CID 71744036) is benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(CI)C(F)(F)C1=O.
What is the InChIKey of benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is LENBKCFEOXRAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2INO3/c14-13(15)10(6-16)7-17(11(13)18)12(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate?
benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 395.14 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 71744036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).