diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate

C19H27NO7S — CID 134957801

IUPACdiethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)C[C@@]1(C)OC
InChIInChI=1S/C19H27NO7S/c1-6-26-16(21)19(17(22)27-7-2)18(3,25-4)13-15(20(19)28(5,23)24)14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3/t15-,18-/m1/s1
InChIKeyCOSVYSFPUVJEEU-CRAIPNDOSA-N
MW413.49 g/mol
LogP1.66
Rot. Bonds7

About diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate

diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate (PubChem CID 134957801) has the molecular formula C19H27NO7S and a molecular weight of 413.49 g/mol. Its IUPAC name is diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate
PubChem CID134957801
Molecular FormulaC19H27NO7S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Namediethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)C[C@@]1(C)OC
InChIInChI=1S/C19H27NO7S/c1-6-26-16(21)19(17(22)27-7-2)18(3,25-4)13-15(20(19)28(5,23)24)14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3/t15-,18-/m1/s1
InChIKeyCOSVYSFPUVJEEU-CRAIPNDOSA-N
XLogP1.66
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate (CID 134957801) is diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N(S(C)(=O)=O)[C@@H](c2ccccc2)C[C@@]1(C)OC.
What is the InChIKey of diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate?
The InChIKey is COSVYSFPUVJEEU-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H27NO7S/c1-6-26-16(21)19(17(22)27-7-2)18(3,25-4)13-15(20(19)28(5,23)24)14-11-9-8-10-12-14/h8-12,15H,6-7,13H2,1-5H3/t15-,18-/m1/s1.
What are the key properties of diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate?
diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate has a molecular weight of 413.49 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,5R)-3-methoxy-3-methyl-1-methylsulfonyl-5-phenylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 134957801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).