sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate

C17H18NNaO2S — CID 165454873

IUPACsodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate
SMILESO=S([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.[Na+]
InChIInChI=1S/C17H19NO2S.Na/c19-21(20)17-13-18(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;/h1-10,16-17H,11-13H2,(H,19,20);/q;+1/p-1/t16-,17+;/m0./s1
InChIKeyXZJPRCDJFVLXRG-MCJVGQIASA-M
MW323.39 g/mol
LogP-0.46
Rot. Bonds4

About sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate

sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate (PubChem CID 165454873) has the molecular formula C17H18NNaO2S and a molecular weight of 323.39 g/mol. Its IUPAC name is sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate.

Molecular Properties

Compound Namesodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate
PubChem CID165454873
Molecular FormulaC17H18NNaO2S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Namesodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate
SMILESO=S([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.[Na+]
InChIInChI=1S/C17H19NO2S.Na/c19-21(20)17-13-18(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;/h1-10,16-17H,11-13H2,(H,19,20);/q;+1/p-1/t16-,17+;/m0./s1
InChIKeyXZJPRCDJFVLXRG-MCJVGQIASA-M
XLogP-0.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-sulfinate
CID 165455948
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
(3S,4R)-1-benzyl-N-methyl-4-phenylpyrrolidin-3-amine
CID 59840122
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589

Frequently Asked Questions

What is the IUPAC name of sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate?
The IUPAC name of sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate (CID 165454873) is sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate.
What is the SMILES notation for sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate?
The canonical SMILES for sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate is O=S([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.[Na+].
What is the InChIKey of sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate?
The InChIKey is XZJPRCDJFVLXRG-MCJVGQIASA-M. The full InChI is InChI=1S/C17H19NO2S.Na/c19-21(20)17-13-18(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15;/h1-10,16-17H,11-13H2,(H,19,20);/q;+1/p-1/t16-,17+;/m0./s1.
What are the key properties of sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate?
sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate has a molecular weight of 323.39 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-sulfinate is sourced from PubChem (CID 165454873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).