[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate

C13H19NO3S — CID 90273982

IUPAC[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C13H19NO3S/c1-11-8-14(9-12-6-4-3-5-7-12)10-13(11)17-18(2,15)16/h3-7,11,13H,8-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyPGIPBBJBLSJOQT-YPMHNXCESA-N
MW269.37 g/mol
LogP1.48
Rot. Bonds4

About [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate

[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate (PubChem CID 90273982) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
PubChem CID90273982
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C13H19NO3S/c1-11-8-14(9-12-6-4-3-5-7-12)10-13(11)17-18(2,15)16/h3-7,11,13H,8-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyPGIPBBJBLSJOQT-YPMHNXCESA-N
XLogP1.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.48
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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Related Compounds

(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate
CID 87063934
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
(3R,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
1-benzyl-3,5-dimethyl-4-phenylpiperidine
CID 141122584
1-benzyl-3-bromo-4-methylpyrrolidine
CID 127008953
(2-methyl-3-phenylmethoxycyclobutyl) methanesulfonate
CID 171853579
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate (CID 90273982) is [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate is C[C@@H]1CN(Cc2ccccc2)C[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate?
The InChIKey is PGIPBBJBLSJOQT-YPMHNXCESA-N. The full InChI is InChI=1S/C13H19NO3S/c1-11-8-14(9-12-6-4-3-5-7-12)10-13(11)17-18(2,15)16/h3-7,11,13H,8-10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate?
[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate has a molecular weight of 269.37 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 90273982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).