1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane

C59H93N2O10PS3 — CID 157358472

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane (PubChem CID 157358472) has the molecular formula C59H93N2O10PS3 and a molecular weight of 1117.57 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane
• PubChem CID: 157358472
• Molecular Formula: C59H93N2O10PS3
• Molecular Weight: 1117.57 g/mol
• Exact Mass: 1116.57
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane
• SMILES: C1CCOC1.CCCCP(CCCC)CCCC.COC(=O)[C@@H]1C[C@@H](Sc2ccc(C)cc2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.Cc1ccc(SSc2ccc(C)cc2)cc1
• InChI: InChI=1S/C18H25NO4S.C14H14S2.C12H27P.C11H19NO5.C4H8O/c1-12-6-8-13(9-7-12)24-14-10-15(16(20)22-5)19(11-14)17(21)23-18(2,3)4;1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14;1-4-7-10-13(11-8-5-2)12-9-6-3;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-2-4-5-3-1/h6-9,14-15H,10-11H2,1-5H3;3-10H,1-2H3;4-12H2,1-3H3;7-8,13H,5-6H2,1-4H3;1-4H2/t14-,15+;;;7-,8-;/m1..0./s1
• InChIKey: BIJACDHSPGPHGT-DZGGMOIKSA-N
• XLogP: 14.94
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.57
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane (CID 157358472) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane is C1CCOC1.CCCCP(CCCC)CCCC.COC(=O)[C@@H]1C[C@@H](Sc2ccc(C)cc2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.Cc1ccc(SSc2ccc(C)cc2)cc1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane?

The InChIKey is BIJACDHSPGPHGT-DZGGMOIKSA-N. The full InChI is InChI=1S/C18H25NO4S.C14H14S2.C12H27P.C11H19NO5.C4H8O/c1-12-6-8-13(9-7-12)24-14-10-15(16(20)22-5)19(11-14)17(21)23-18(2,3)4;1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14;1-4-7-10-13(11-8-5-2)12-9-6-3;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-2-4-5-3-1/h6-9,14-15H,10-11H2,1-5H3;3-10H,1-2H3;4-12H2,1-3H3;7-8,13H,5-6H2,1-4H3;1-4H2/t14-,15+;;;7-,8-;/m1..0./s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane?

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane has a molecular weight of 1117.57 g/mol, XLogP of 14.94, 16 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-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;oxolane;tributylphosphane is sourced from PubChem (CID 157358472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).