benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C14H19NO5S — CID 10638923

IUPACbenzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)OC[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-21(17,18)20-11-13-8-5-9-15(13)14(16)19-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyRIIJHQMEMCVGMQ-ZDUSSCGKSA-N
MW313.37 g/mol
LogP1.76
Rot. Bonds5

About benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 10638923) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID10638923
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Namebenzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCS(=O)(=O)OC[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO5S/c1-21(17,18)20-11-13-8-5-9-15(13)14(16)19-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1
InChIKeyRIIJHQMEMCVGMQ-ZDUSSCGKSA-N
XLogP1.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Z-D-Prolinol
CID 5314177
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
Benzyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 53229936
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
Benzyl 4-(chlorosulfonyl)piperidine-1-carboxylate
CID 21931260
Benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22475495
benzyl (3S)-3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 46946879
benzyl (3R)-3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 46946880
Benzyl 3-(chlorosulfonyl)piperidine-1-carboxylate
CID 54592806

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 10638923) is benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CS(=O)(=O)OC[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RIIJHQMEMCVGMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-21(17,18)20-11-13-8-5-9-15(13)14(16)19-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 313.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10638923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).