methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate

C14H19NO4S — CID 43624427

IUPACmethyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)13-8-5-10-15(13)20(17,18)11-9-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyUKGAHTJVWGCNEA-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.20
Rot. Bonds5

About methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate

methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 43624427) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID43624427
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)13-8-5-10-15(13)20(17,18)11-9-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyUKGAHTJVWGCNEA-UHFFFAOYSA-N
XLogP1.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
CID 60865617
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
(2R)-N-hydroxy-1-[2-(4-methoxyphenyl)ethylsulfonyl]pyrrolidine-2-carboxamide
CID 71816508
3-[1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469370
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 54876199
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
methyl (2S)-1-benzylsulfonylazetidine-2-carboxylate;methyl cyclobutanecarboxylate;phenylmethanesulfonyl chloride
CID 160610027
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
CID 79830883

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate (CID 43624427) is methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)CCc1ccccc1.
What is the InChIKey of methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is UKGAHTJVWGCNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(16)13-8-5-10-15(13)20(17,18)11-9-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3.
What are the key properties of methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate?
methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43624427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).