ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate

C18H24INO4 — CID 71506539

IUPACethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate
SMILESCCOC(=O)CC[C@]1(C)C(=O)N(OCc2ccccc2)C[C@@H]1CI
InChIInChI=1S/C18H24INO4/c1-3-23-16(21)9-10-18(2)15(11-19)12-20(17(18)22)24-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-,18-/m0/s1
InChIKeyLFTNCEWFYGWFCC-YJBOKZPZSA-N
MW445.30 g/mol
LogP3.36
Rot. Bonds8

About ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate

ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate (PubChem CID 71506539) has the molecular formula C18H24INO4 and a molecular weight of 445.30 g/mol. Its IUPAC name is ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate
PubChem CID71506539
Molecular FormulaC18H24INO4
Molecular Weight445.30 g/mol
Exact Mass445.08
IUPAC Nameethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate
SMILESCCOC(=O)CC[C@]1(C)C(=O)N(OCc2ccccc2)C[C@@H]1CI
InChIInChI=1S/C18H24INO4/c1-3-23-16(21)9-10-18(2)15(11-19)12-20(17(18)22)24-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-,18-/m0/s1
InChIKeyLFTNCEWFYGWFCC-YJBOKZPZSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.36
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'}

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Related Compounds

(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one
CID 71503968
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate
CID 71744036
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
CID 71506536
(3R,4R)-3-amino-4-ethyl-1-phenylmethoxypyrrolidin-2-one
CID 131201426
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
(3S,4R)-3-(cyclohexylmethyl)-3-methyl-1-phenylmethoxy-4-(phenylmethoxyamino)pyrrolidin-2-one
CID 23631414
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate (CID 71506539) is ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate is CCOC(=O)CC[C@]1(C)C(=O)N(OCc2ccccc2)C[C@@H]1CI.
What is the InChIKey of ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate?
The InChIKey is LFTNCEWFYGWFCC-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H24INO4/c1-3-23-16(21)9-10-18(2)15(11-19)12-20(17(18)22)24-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate?
ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate has a molecular weight of 445.30 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate is sourced from PubChem (CID 71506539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).