benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate

C13H17NO5S — CID 14555472

IUPACbenzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO5S/c1-20(16,17)19-12-7-8-14(9-12)13(15)18-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyLNRBIPMUYLVQFG-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.37
Rot. Bonds4

About benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate

benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 14555472) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID14555472
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namebenzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO5S/c1-20(16,17)19-12-7-8-14(9-12)13(15)18-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyLNRBIPMUYLVQFG-UHFFFAOYSA-N
XLogP1.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate (CID 14555472) is benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate is CS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is LNRBIPMUYLVQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-20(16,17)19-12-7-8-14(9-12)13(15)18-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate?
benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 14555472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).