(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one

C18H17F9INO2 — CID 71503968

IUPAC(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one
SMILESC[C@@]1(CI)C(=O)N(OCc2ccccc2)C[C@@H]1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H17F9INO2/c1-14(10-28)12(7-15(19,20)16(21,22)17(23,24)18(25,26)27)8-29(13(14)30)31-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,14-/m0/s1
InChIKeySCGGLZPFAKOBSV-JSGCOSHPSA-N
MW577.23 g/mol
LogP5.88
Rot. Bonds8

About (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one

(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one (PubChem CID 71503968) has the molecular formula C18H17F9INO2 and a molecular weight of 577.23 g/mol. Its IUPAC name is (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one
PubChem CID71503968
Molecular FormulaC18H17F9INO2
Molecular Weight577.23 g/mol
Exact Mass577.02
IUPAC Name(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one
SMILESC[C@@]1(CI)C(=O)N(OCc2ccccc2)C[C@@H]1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H17F9INO2/c1-14(10-28)12(7-15(19,20)16(21,22)17(23,24)18(25,26)27)8-29(13(14)30)31-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,14-/m0/s1
InChIKeySCGGLZPFAKOBSV-JSGCOSHPSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.23
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
CID 71506536
ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate
CID 71506539
(3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one
CID 102344859
(3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one
CID 23631414
(3S,4R)-4-(iodomethyl)-3-methyl-3-(2-methylpropyl)-1-(naphthalen-2-ylmethoxy)pyrrolidin-2-one
CID 101420300
(3S,4Z)-4-(iodomethylidene)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
CID 71505643
(1R,5S)-1'-phenylmethoxyspiro[6-oxabicyclo[3.1.0]hexane-3,3'-piperidine]-2'-one
CID 71535762
(3R,4R)-3-amino-4-ethyl-1-phenylmethoxypyrrolidin-2-one
CID 131201426
3-(2-phenylethyl)-1-phenylmethoxyazetidin-2-one
CID 118225756
3-hydrazinyl-4-methyl-1-phenylmethoxypyrrolidin-2-one
CID 23052513
benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate
CID 71744036
5,5-dimethyl-2-(2-phenylethenyl)-3-phenylmethoxy-1,3-oxazolidin-4-one
CID 141466755

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one (CID 71503968) is (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one is C[C@@]1(CI)C(=O)N(OCc2ccccc2)C[C@@H]1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one?
The InChIKey is SCGGLZPFAKOBSV-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H17F9INO2/c1-14(10-28)12(7-15(19,20)16(21,22)17(23,24)18(25,26)27)8-29(13(14)30)31-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one?
(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one has a molecular weight of 577.23 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 71503968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).