benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

C20H23NO5S — CID 23625846

IUPACbenzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-16-9-11-19(12-10-16)27(23,24)26-15-18-8-5-13-21(18)20(22)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3/t18-/m1/s1
InChIKeyNXLHXKQZPMJMPL-GOSISDBHSA-N
MW389.47 g/mol
LogP3.50
Rot. Bonds6

About benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 23625846) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID23625846
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namebenzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO5S/c1-16-9-11-19(12-10-16)27(23,24)26-15-18-8-5-13-21(18)20(22)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3/t18-/m1/s1
InChIKeyNXLHXKQZPMJMPL-GOSISDBHSA-N
XLogP3.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.50
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 (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (CID 23625846) is benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is NXLHXKQZPMJMPL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-16-9-11-19(12-10-16)27(23,24)26-15-18-8-5-13-21(18)20(22)25-14-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-15H2,1H3/t18-/m1/s1.
What are the key properties of benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23625846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).