1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide

C104H174I3N6O10Si- — CID 172952838

IUPAC1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide
SMILESC.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC(=O)/C=C/c1ccccc1.CC(=O)N1C[C@@H](/C(C)=N/O)[C@H](c2ccccc2)C1.CC(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccccc1.CC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.CC(=O)[C@@H]1CNC[C@H]1c1ccccc1.CC(C)=O.CCO.COCN(Cc1ccccc1)C[Si](C)(C)C.I[I-]I
InChIInChI=1S/C19H21NO.C14H18N2O2.C14H17NO2.C13H23NOSi.C12H15NO.C10H10O.C3H6O.C2H6O.5C2H6.7CH4.I3/c1-15(21)18-13-20(12-16-8-4-2-5-9-16)14-19(18)17-10-6-3-7-11-17;1-10(15-18)13-8-16(11(2)17)9-14(13)12-6-4-3-5-7-12;1-10(16)13-8-15(11(2)17)9-14(13)12-6-4-3-5-7-12;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-9(14)11-7-13-8-12(11)10-5-3-2-4-6-10;1-9(11)7-8-10-5-3-2-4-6-10;1-3(2)4;1-2-3;5*1-2;;;;;;;;1-3-2/h2-11,18-19H,12-14H2,1H3;3-7,13-14,18H,8-9H2,1-2H3;3-7,13-14H,8-9H2,1-2H3;5-9H,10-12H2,1-4H3;2-6,11-13H,7-8H2,1H3;2-8H,1H3;1-2H3;3H,2H2,1H3;5*1-2H3;7*1H4;/q;;;;;;;;;;;;;;;;;;;;-1/b;15-10+;;;;8-7+;;;;;;;;;;;;;;;/t18-,19-;2*13-,14-;;11-,12-;;;;;;;;;;;;;;;;/m000.0................/s1
InChIKeyLYEDURGKORTZQK-SINJLCIPSA-N
MW2077.37 g/mol
LogP23.22
Rot. Bonds18

About 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide

1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide (PubChem CID 172952838) has the molecular formula C104H174I3N6O10Si- and a molecular weight of 2077.37 g/mol. Its IUPAC name is 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide.

Molecular Properties

Compound Name1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide
PubChem CID172952838
Molecular FormulaC104H174I3N6O10Si-
Molecular Weight2077.37 g/mol
Exact Mass2076.02
IUPAC Name1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide
SMILESC.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC(=O)/C=C/c1ccccc1.CC(=O)N1C[C@@H](/C(C)=N/O)[C@H](c2ccccc2)C1.CC(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccccc1.CC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.CC(=O)[C@@H]1CNC[C@H]1c1ccccc1.CC(C)=O.CCO.COCN(Cc1ccccc1)C[Si](C)(C)C.I[I-]I
InChIInChI=1S/C19H21NO.C14H18N2O2.C14H17NO2.C13H23NOSi.C12H15NO.C10H10O.C3H6O.C2H6O.5C2H6.7CH4.I3/c1-15(21)18-13-20(12-16-8-4-2-5-9-16)14-19(18)17-10-6-3-7-11-17;1-10(15-18)13-8-16(11(2)17)9-14(13)12-6-4-3-5-7-12;1-10(16)13-8-15(11(2)17)9-14(13)12-6-4-3-5-7-12;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-9(14)11-7-13-8-12(11)10-5-3-2-4-6-10;1-9(11)7-8-10-5-3-2-4-6-10;1-3(2)4;1-2-3;5*1-2;;;;;;;;1-3-2/h2-11,18-19H,12-14H2,1H3;3-7,13-14,18H,8-9H2,1-2H3;3-7,13-14H,8-9H2,1-2H3;5-9H,10-12H2,1-4H3;2-6,11-13H,7-8H2,1H3;2-8H,1H3;1-2H3;3H,2H2,1H3;5*1-2H3;7*1H4;/q;;;;;;;;;;;;;;;;;;;;-1/b;15-10+;;;;8-7+;;;;;;;;;;;;;;;/t18-,19-;2*13-,14-;;11-,12-;;;;;;;;;;;;;;;;/m000.0................/s1
InChIKeyLYEDURGKORTZQK-SINJLCIPSA-N
XLogP23.22
TPSA206.53 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002077.37
LogP ≤ 523.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide with MolForge

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Related Compounds

1-(1-benzyl-4-ethylpyrrolidin-3-yl)ethanone;hex-3-en-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine
CID 159622637
ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone
CID 91073447
ethyl (4R)-1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylate;ethyl (E)-3-(2-methylphenyl)prop-2-enoate;N-(methoxymethyl)-1-(4-methoxyphenyl)-N-(trimethylsilylmethyl)methanamine
CID 91203774
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
sodium;1-O-tert-butyl 3-O-ethyl (3S,4S)-4-methylpyrrolidine-1,3-dicarboxylate;tert-butyl (3S,4S)-3-methyl-4-propanoylpyrrolidine-1-carboxylate;2-chloroacetate;ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate;ethyl (E)-but-2-enoate;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;sulfane
CID 159818453
tert-butyl N-benzyl-N-(1-benzyl-4-phenylpyrrolidin-3-yl)carbamate
CID 90406341
(3R,4S)-1-benzyl-3-(4-methylphenyl)-4-nitropyrrolidine;N-(methoxymethyl)-1-phenyl-N-(trimethylsilyloxymethyl)methanamine;1-methyl-4-[(E)-2-nitroethenyl]benzene
CID 157491828
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-N-(methoxymethyl)pyrrolidine-3-carboxamide
CID 67131465
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide?
The IUPAC name of 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide (CID 172952838) is 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide.
What is the SMILES notation for 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide?
The canonical SMILES for 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide is C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC(=O)/C=C/c1ccccc1.CC(=O)N1C[C@@H](/C(C)=N/O)[C@H](c2ccccc2)C1.CC(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccccc1.CC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.CC(=O)[C@@H]1CNC[C@H]1c1ccccc1.CC(C)=O.CCO.COCN(Cc1ccccc1)C[Si](C)(C)C.I[I-]I.
What is the InChIKey of 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide?
The InChIKey is LYEDURGKORTZQK-SINJLCIPSA-N. The full InChI is InChI=1S/C19H21NO.C14H18N2O2.C14H17NO2.C13H23NOSi.C12H15NO.C10H10O.C3H6O.C2H6O.5C2H6.7CH4.I3/c1-15(21)18-13-20(12-16-8-4-2-5-9-16)14-19(18)17-10-6-3-7-11-17;1-10(15-18)13-8-16(11(2)17)9-14(13)12-6-4-3-5-7-12;1-10(16)13-8-15(11(2)17)9-14(13)12-6-4-3-5-7-12;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;1-9(14)11-7-13-8-12(11)10-5-3-2-4-6-10;1-9(11)7-8-10-5-3-2-4-6-10;1-3(2)4;1-2-3;5*1-2;;;;;;;;1-3-2/h2-11,18-19H,12-14H2,1H3;3-7,13-14,18H,8-9H2,1-2H3;3-7,13-14H,8-9H2,1-2H3;5-9H,10-12H2,1-4H3;2-6,11-13H,7-8H2,1H3;2-8H,1H3;1-2H3;3H,2H2,1H3;5*1-2H3;7*1H4;/q;;;;;;;;;;;;;;;;;;;;-1/b;15-10+;;;;8-7+;;;;;;;;;;;;;;;/t18-,19-;2*13-,14-;;11-,12-;;;;;;;;;;;;;;;;/m000.0................/s1.
What are the key properties of 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide?
1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide has a molecular weight of 2077.37 g/mol, XLogP of 23.22, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-acetyl-4-phenylpyrrolidin-3-yl]ethanone;1-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]ethanone;ethane;ethanol;1-[(3S,4R)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone;methane;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(E)-4-phenylbut-3-en-2-one;1-[(3S,4R)-4-phenylpyrrolidin-3-yl]ethanone;propan-2-one;triiodide is sourced from PubChem (CID 172952838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).