benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

C19H21NO5S — CID 15197576

IUPACbenzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C19H21NO5S/c1-15-7-9-18(10-8-15)26(22,23)25-17-11-12-20(13-17)19(21)24-14-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-/m1/s1
InChIKeySMCDOKNEALHLNF-QGZVFWFLSA-N
MW375.45 g/mol
LogP3.11
Rot. Bonds5

About benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate

benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (PubChem CID 15197576) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
PubChem CID15197576
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namebenzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C19H21NO5S/c1-15-7-9-18(10-8-15)26(22,23)25-17-11-12-20(13-17)19(21)24-14-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-/m1/s1
InChIKeySMCDOKNEALHLNF-QGZVFWFLSA-N
XLogP3.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.11
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 (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate (CID 15197576) is benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is SMCDOKNEALHLNF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-15-7-9-18(10-8-15)26(22,23)25-17-11-12-20(13-17)19(21)24-14-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-/m1/s1.
What are the key properties of benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate?
benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 15197576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).