1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane

C31H40N2O10S2 — CID 159294473

IUPAC1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane
SMILESCCOC(=O)C1=CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)C1.CCOC(=O)[C@@H]1CN[C@H](C(=O)O)C1.S.S
InChIInChI=1S/C23H23NO6.C8H13NO4.2H2S/c1-2-28-21(25)19-13-20(22(26)29-15-17-9-5-3-6-10-17)24(14-19)23(27)30-16-18-11-7-4-8-12-18;1-2-13-8(12)5-3-6(7(10)11)9-4-5;;/h3-12,14,20H,2,13,15-16H2,1H3;5-6,9H,2-4H2,1H3,(H,10,11);2*1H2/t20-;5-,6-;;/m00../s1
InChIKeyLANPMMPLVKAIRL-KCUKCYAWSA-N
MW664.80 g/mol
LogP3.43
Rot. Bonds10

About 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane

1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane (PubChem CID 159294473) has the molecular formula C31H40N2O10S2 and a molecular weight of 664.80 g/mol. Its IUPAC name is 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane.

Molecular Properties

Compound Name1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane
PubChem CID159294473
Molecular FormulaC31H40N2O10S2
Molecular Weight664.80 g/mol
Exact Mass664.21
IUPAC Name1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane
SMILESCCOC(=O)C1=CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)C1.CCOC(=O)[C@@H]1CN[C@H](C(=O)O)C1.S.S
InChIInChI=1S/C23H23NO6.C8H13NO4.2H2S/c1-2-28-21(25)19-13-20(22(26)29-15-17-9-5-3-6-10-17)24(14-19)23(27)30-16-18-11-7-4-8-12-18;1-2-13-8(12)5-3-6(7(10)11)9-4-5;;/h3-12,14,20H,2,13,15-16H2,1H3;5-6,9H,2-4H2,1H3,(H,10,11);2*1H2/t20-;5-,6-;;/m00../s1
InChIKeyLANPMMPLVKAIRL-KCUKCYAWSA-N
XLogP3.43
TPSA157.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.80
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl (3S,5S)-5-(morpholine-4-carbonyl)pyrrolidine-3-carboxylate
CID 126574351
1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate
CID 90303906
benzyl (3S,5S)-5-(methoxymethyl)pyrrolidine-3-carboxylate
CID 71148549
1-O-benzyl 3-O-ethyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318907
1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318908
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
benzyl 4-(4-ethoxycarbonylpiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 175962179
ethyl 1-(phenylmethoxyamino)piperidine-2-carboxylate
CID 171060032

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane?
The IUPAC name of 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane (CID 159294473) is 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane.
What is the SMILES notation for 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane?
The canonical SMILES for 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane is CCOC(=O)C1=CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)C1.CCOC(=O)[C@@H]1CN[C@H](C(=O)O)C1.S.S.
What is the InChIKey of 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane?
The InChIKey is LANPMMPLVKAIRL-KCUKCYAWSA-N. The full InChI is InChI=1S/C23H23NO6.C8H13NO4.2H2S/c1-2-28-21(25)19-13-20(22(26)29-15-17-9-5-3-6-10-17)24(14-19)23(27)30-16-18-11-7-4-8-12-18;1-2-13-8(12)5-3-6(7(10)11)9-4-5;;/h3-12,14,20H,2,13,15-16H2,1H3;5-6,9H,2-4H2,1H3,(H,10,11);2*1H2/t20-;5-,6-;;/m00../s1.
What are the key properties of 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane?
1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane has a molecular weight of 664.80 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibenzyl 4-O-ethyl (2S)-2,3-dihydropyrrole-1,2,4-tricarboxylate;(2S,4S)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;sulfane is sourced from PubChem (CID 159294473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).