3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid

C20H25NO3S — CID 118367537

IUPAC3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C)c1[C@H]1C[C@@H](C)N(Cc2ccccc2)C1
InChIInChI=1S/C20H25NO3S/c1-14-9-10-19(25(22,23)24)16(3)20(14)18-11-15(2)21(13-18)12-17-7-5-4-6-8-17/h4-10,15,18H,11-13H2,1-3H3,(H,22,23,24)/t15-,18+/m1/s1
InChIKeyJNPTWOQZKDTRME-QAPCUYQASA-N
MW359.49 g/mol
LogP3.93
Rot. Bonds4

About 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid

3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid (PubChem CID 118367537) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid
PubChem CID118367537
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C)c1[C@H]1C[C@@H](C)N(Cc2ccccc2)C1
InChIInChI=1S/C20H25NO3S/c1-14-9-10-19(25(22,23)24)16(3)20(14)18-11-15(2)21(13-18)12-17-7-5-4-6-8-17/h4-10,15,18H,11-13H2,1-3H3,(H,22,23,24)/t15-,18+/m1/s1
InChIKeyJNPTWOQZKDTRME-QAPCUYQASA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate
CID 118354888
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
(2S,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 101162371
(2R,4S)-1-benzyl-4-chloro-2-methylpyrrolidine
CID 131036325
1-benzyl-2-methyl-4-(2-methylphenyl)sulfonylpiperazine
CID 110657924
2-[4-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 146109040
N-[2-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]phenyl]methanesulfonamide
CID 112742796
(2R,4S)-1-benzyl-2-methyl-4-[(sulfamoylamino)methyl]pyrrolidine
CID 124569518
(4S,6S)-1-benzyl-4,6-dimethylpiperidin-3-one
CID 95242128
N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
CID 130914121

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid?
The IUPAC name of 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid (CID 118367537) is 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid.
What is the SMILES notation for 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid?
The canonical SMILES for 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C)c1[C@H]1C[C@@H](C)N(Cc2ccccc2)C1.
What is the InChIKey of 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid?
The InChIKey is JNPTWOQZKDTRME-QAPCUYQASA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14-9-10-19(25(22,23)24)16(3)20(14)18-11-15(2)21(13-18)12-17-7-5-4-6-8-17/h4-10,15,18H,11-13H2,1-3H3,(H,22,23,24)/t15-,18+/m1/s1.
What are the key properties of 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid?
3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid has a molecular weight of 359.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-2,4-dimethylbenzenesulfonic acid is sourced from PubChem (CID 118367537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).