(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane

C22H30INO2 — CID 123682469

IUPAC(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
SMILESCC.CCI.O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19NO2.C2H5I.C2H6/c20-18(21)17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;1-2-3;1-2/h1-10,16-17H,11-13H2,(H,20,21);2H2,1H3;1-2H3/t16-,17+;;/m0../s1
InChIKeyARAQZCKZUFUMFZ-UXHRTOHASA-N
MW467.39 g/mol
LogP5.45
Rot. Bonds4

About (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane (PubChem CID 123682469) has the molecular formula C22H30INO2 and a molecular weight of 467.39 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
PubChem CID123682469
Molecular FormulaC22H30INO2
Molecular Weight467.39 g/mol
Exact Mass467.13
IUPAC Name(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
SMILESCC.CCI.O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19NO2.C2H5I.C2H6/c20-18(21)17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;1-2-3;1-2/h1-10,16-17H,11-13H2,(H,20,21);2H2,1H3;1-2H3/t16-,17+;;/m0../s1
InChIKeyARAQZCKZUFUMFZ-UXHRTOHASA-N
XLogP5.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane?
The IUPAC name of (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane (CID 123682469) is (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane.
What is the SMILES notation for (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane?
The canonical SMILES for (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane is CC.CCI.O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane?
The InChIKey is ARAQZCKZUFUMFZ-UXHRTOHASA-N. The full InChI is InChI=1S/C18H19NO2.C2H5I.C2H6/c20-18(21)17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;1-2-3;1-2/h1-10,16-17H,11-13H2,(H,20,21);2H2,1H3;1-2H3/t16-,17+;;/m0../s1.
What are the key properties of (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane?
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane has a molecular weight of 467.39 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane is sourced from PubChem (CID 123682469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).