(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one

C18H19F7INO2 — CID 71506536

IUPAC(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
SMILESCC(I)[C@@H]1CN(OCc2ccccc2)C(=O)[C@]1(C)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F7INO2/c1-11(26)13-8-27(29-9-12-6-4-3-5-7-12)14(28)15(13,2)10-16(19,17(20,21)22)18(23,24)25/h3-7,11,13H,8-10H2,1-2H3/t11?,13-,15+/m0/s1
InChIKeyHLPPJWDUKJOPAQ-RDNFXGMISA-N
MW541.25 g/mol
LogP5.63
Rot. Bonds6

About (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one

(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one (PubChem CID 71506536) has the molecular formula C18H19F7INO2 and a molecular weight of 541.25 g/mol. Its IUPAC name is (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
PubChem CID71506536
Molecular FormulaC18H19F7INO2
Molecular Weight541.25 g/mol
Exact Mass541.03
IUPAC Name(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
SMILESCC(I)[C@@H]1CN(OCc2ccccc2)C(=O)[C@]1(C)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F7INO2/c1-11(26)13-8-27(29-9-12-6-4-3-5-7-12)14(28)15(13,2)10-16(19,17(20,21)22)18(23,24)25/h3-7,11,13H,8-10H2,1-2H3/t11?,13-,15+/m0/s1
InChIKeyHLPPJWDUKJOPAQ-RDNFXGMISA-N
XLogP5.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.25
LogP ≤ 55.63
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'}

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Related Compounds

(3S,4Z)-4-(iodomethylidene)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
CID 71505643
(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one
CID 71503968
(3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one
CID 102344859
ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate
CID 71506539
(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
3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one
CID 156716509
(3R,4R)-3-amino-4-ethyl-1-phenylmethoxypyrrolidin-2-one
CID 131201426
2,2-dimethyl-4-phenylmethoxy-1-oxa-4-azaspiro[4.6]undeca-6,8,10-trien-3-one
CID 154722316
3-(2-phenylethyl)-1-phenylmethoxyazetidin-2-one
CID 118225756
(1R,5S)-1'-phenylmethoxyspiro[6-oxabicyclo[3.1.0]hexane-3,3'-piperidine]-2'-one
CID 71535762
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one?
The IUPAC name of (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one (CID 71506536) is (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one is CC(I)[C@@H]1CN(OCc2ccccc2)C(=O)[C@]1(C)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one?
The InChIKey is HLPPJWDUKJOPAQ-RDNFXGMISA-N. The full InChI is InChI=1S/C18H19F7INO2/c1-11(26)13-8-27(29-9-12-6-4-3-5-7-12)14(28)15(13,2)10-16(19,17(20,21)22)18(23,24)25/h3-7,11,13H,8-10H2,1-2H3/t11?,13-,15+/m0/s1.
What are the key properties of (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one?
(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one has a molecular weight of 541.25 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one is sourced from PubChem (CID 71506536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).