1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane

C41H62N2O13S2 — CID 158370806

IUPAC1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane
SMILESCCCOC(=O)[C@H]1C[C@@H](C(=O)OCc2ccc(OC)cc2)N(C(=O)OC(C)(C)C)C1.COc1ccc(COC(=O)[C@@H]2C[C@H](CO)CN2C(=O)OC(C)(C)C)cc1.S.S
InChIInChI=1S/C22H31NO7.C19H27NO6.2H2S/c1-6-11-28-19(24)16-12-18(23(13-16)21(26)30-22(2,3)4)20(25)29-14-15-7-9-17(27-5)10-8-15;1-19(2,3)26-18(23)20-10-14(11-21)9-16(20)17(22)25-12-13-5-7-15(24-4)8-6-13;;/h7-10,16,18H,6,11-14H2,1-5H3;5-8,14,16,21H,9-12H2,1-4H3;2*1H2/t16-,18-;14-,16-;;/m00../s1
InChIKeyGUOXMUMYJDRVCZ-FGXVYQACSA-N
MW855.08 g/mol
LogP5.90
Rot. Bonds12

About 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane

1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane (PubChem CID 158370806) has the molecular formula C41H62N2O13S2 and a molecular weight of 855.08 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane
PubChem CID158370806
Molecular FormulaC41H62N2O13S2
Molecular Weight855.08 g/mol
Exact Mass854.37
IUPAC Name1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane
SMILESCCCOC(=O)[C@H]1C[C@@H](C(=O)OCc2ccc(OC)cc2)N(C(=O)OC(C)(C)C)C1.COc1ccc(COC(=O)[C@@H]2C[C@H](CO)CN2C(=O)OC(C)(C)C)cc1.S.S
InChIInChI=1S/C22H31NO7.C19H27NO6.2H2S/c1-6-11-28-19(24)16-12-18(23(13-16)21(26)30-22(2,3)4)20(25)29-14-15-7-9-17(27-5)10-8-15;1-19(2,3)26-18(23)20-10-14(11-21)9-16(20)17(22)25-12-13-5-7-15(24-4)8-6-13;;/h7-10,16,18H,6,11-14H2,1-5H3;5-8,14,16,21H,9-12H2,1-4H3;2*1H2/t16-,18-;14-,16-;;/m00../s1
InChIKeyGUOXMUMYJDRVCZ-FGXVYQACSA-N
XLogP5.90
TPSA176.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane?
The IUPAC name of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane (CID 158370806) is 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane?
The canonical SMILES for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane is CCCOC(=O)[C@H]1C[C@@H](C(=O)OCc2ccc(OC)cc2)N(C(=O)OC(C)(C)C)C1.COc1ccc(COC(=O)[C@@H]2C[C@H](CO)CN2C(=O)OC(C)(C)C)cc1.S.S.
What is the InChIKey of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane?
The InChIKey is GUOXMUMYJDRVCZ-FGXVYQACSA-N. The full InChI is InChI=1S/C22H31NO7.C19H27NO6.2H2S/c1-6-11-28-19(24)16-12-18(23(13-16)21(26)30-22(2,3)4)20(25)29-14-15-7-9-17(27-5)10-8-15;1-19(2,3)26-18(23)20-10-14(11-21)9-16(20)17(22)25-12-13-5-7-15(24-4)8-6-13;;/h7-10,16,18H,6,11-14H2,1-5H3;5-8,14,16,21H,9-12H2,1-4H3;2*1H2/t16-,18-;14-,16-;;/m00../s1.
What are the key properties of 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane?
1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane has a molecular weight of 855.08 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] (2S,4S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-[(4-methoxyphenyl)methyl] 4-O-propyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate;sulfane is sourced from PubChem (CID 158370806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).