dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate

C21H23NO5S — CID 150335981

IUPACdibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC1(C(=O)OCc2ccccc2)CC(S)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO5S/c1-25-21(19(23)26-14-16-8-4-2-5-9-16)12-18(28)13-22(21)20(24)27-15-17-10-6-3-7-11-17/h2-11,18,28H,12-15H2,1H3
InChIKeyGQRKLFYZRGDUAJ-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.41
Rot. Bonds6

About dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate

dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate (PubChem CID 150335981) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
PubChem CID150335981
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namedibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
SMILESCOC1(C(=O)OCc2ccccc2)CC(S)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO5S/c1-25-21(19(23)26-14-16-8-4-2-5-9-16)12-18(28)13-22(21)20(24)27-15-17-10-6-3-7-11-17/h2-11,18,28H,12-15H2,1H3
InChIKeyGQRKLFYZRGDUAJ-UHFFFAOYSA-N
XLogP3.41
TPSA65.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11345626
(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 57116212
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
(4-methoxyphenyl)methyl (2S,4S)-2-methyl-2-(sulfamoylamino)-4-sulfanylpyrrolidine-1-carboxylate
CID 142640298
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 134691754
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133707
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate (CID 150335981) is dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate is COC1(C(=O)OCc2ccccc2)CC(S)CN1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate?
The InChIKey is GQRKLFYZRGDUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-25-21(19(23)26-14-16-8-4-2-5-9-16)12-18(28)13-22(21)20(24)27-15-17-10-6-3-7-11-17/h2-11,18,28H,12-15H2,1H3.
What are the key properties of dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate?
dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 150335981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).