benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate

C20H23NO4S — CID 46884737

IUPACbenzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-26(23,24)21-14-8-13-20(21,15-17-9-4-2-5-10-17)19(22)25-16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3
InChIKeyCJRFQEPRQVEVCZ-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.77
Rot. Bonds6

About benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate

benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 46884737) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID46884737
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namebenzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4S/c1-26(23,24)21-14-8-13-20(21,15-17-9-4-2-5-10-17)19(22)25-16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3
InChIKeyCJRFQEPRQVEVCZ-UHFFFAOYSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
KCC2 blocker 1
CID 46866400
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
Benzyl 1-acetyl-2-(3-(methylsulfonyl)benzyl)pyrrolidine-2-carboxylate
CID 46884674
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
Benzyl 2-benzyl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 46884741
4-Methylbenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884870
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
4-Benzoyloxy-1-methanesulfonyl-pyrrolidine-2-carboxylicacid methyl ester
CID 44569059

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate (CID 46884737) is benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate is CS(=O)(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is CJRFQEPRQVEVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-26(23,24)21-14-8-13-20(21,15-17-9-4-2-5-10-17)19(22)25-16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3.
What are the key properties of benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate?
benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).