methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate

C20H25NO3S — CID 118354888

IUPACmethyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1[C@@H]1C[C@@H](C)N(Cc2ccccc2)C1
InChIInChI=1S/C20H25NO3S/c1-15-9-10-20(25(22,23)24-3)19(11-15)18-12-16(2)21(14-18)13-17-7-5-4-6-8-17/h4-11,16,18H,12-14H2,1-3H3/t16-,18-/m1/s1
InChIKeyDDKSPDHCZPBQNC-SJLPKXTDSA-N
MW359.49 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate

methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate (PubChem CID 118354888) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate
PubChem CID118354888
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Namemethyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1[C@@H]1C[C@@H](C)N(Cc2ccccc2)C1
InChIInChI=1S/C20H25NO3S/c1-15-9-10-20(25(22,23)24-3)19(11-15)18-12-16(2)21(14-18)13-17-7-5-4-6-8-17/h4-11,16,18H,12-14H2,1-3H3/t16-,18-/m1/s1
InChIKeyDDKSPDHCZPBQNC-SJLPKXTDSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate (CID 118354888) is methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1[C@@H]1C[C@@H](C)N(Cc2ccccc2)C1.
What is the InChIKey of methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate?
The InChIKey is DDKSPDHCZPBQNC-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-15-9-10-20(25(22,23)24-3)19(11-15)18-12-16(2)21(14-18)13-17-7-5-4-6-8-17/h4-11,16,18H,12-14H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate?
methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate has a molecular weight of 359.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 118354888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).