(2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid

C13H21NO3S — CID 87257774

IUPAC(2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid
SMILESC[C@@H]1CC[C@H](C)N1.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C6H13N/c1-6-4-2-3-5-7(6)11(8,9)10;1-5-3-4-6(2)7-5/h2-5H,1H3,(H,8,9,10);5-7H,3-4H2,1-2H3/t;5-,6+
InChIKeyOOCVTAMSMMTPSJ-WNTRXTAUSA-N
MW271.38 g/mol
LogP2.39
Rot. Bonds1

About (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid

(2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid (PubChem CID 87257774) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid
PubChem CID87257774
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid
SMILESC[C@@H]1CC[C@H](C)N1.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C6H13N/c1-6-4-2-3-5-7(6)11(8,9)10;1-5-3-4-6(2)7-5/h2-5H,1H3,(H,8,9,10);5-7H,3-4H2,1-2H3/t;5-,6+
InChIKeyOOCVTAMSMMTPSJ-WNTRXTAUSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid?
The IUPAC name of (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid (CID 87257774) is (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid.
What is the SMILES notation for (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid?
The canonical SMILES for (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid is C[C@@H]1CC[C@H](C)N1.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid?
The InChIKey is OOCVTAMSMMTPSJ-WNTRXTAUSA-N. The full InChI is InChI=1S/C7H8O3S.C6H13N/c1-6-4-2-3-5-7(6)11(8,9)10;1-5-3-4-6(2)7-5/h2-5H,1H3,(H,8,9,10);5-7H,3-4H2,1-2H3/t;5-,6+.
What are the key properties of (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid?
(2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid has a molecular weight of 271.38 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dimethylpyrrolidine;2-methylbenzenesulfonic acid is sourced from PubChem (CID 87257774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).