dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate

C25H25NO4S — CID 11553860

IUPACdimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H25NO4S/c1-29-23(27)25(24(28)30-2)16-20(21-14-9-15-31-21)26(17-18-10-5-3-6-11-18)22(25)19-12-7-4-8-13-19/h3-15,20,22H,16-17H2,1-2H3/t20-,22-/m1/s1
InChIKeyKGXCEPAZWMJLGG-IFMALSPDSA-N
MW435.55 g/mol
LogP4.77
Rot. Bonds6

About dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate

dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate (PubChem CID 11553860) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
PubChem CID11553860
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namedimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H25NO4S/c1-29-23(27)25(24(28)30-2)16-20(21-14-9-15-31-21)26(17-18-10-5-3-6-11-18)22(25)19-12-7-4-8-13-19/h3-15,20,22H,16-17H2,1-2H3/t20-,22-/m1/s1
InChIKeyKGXCEPAZWMJLGG-IFMALSPDSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
dimethyl 2-benzyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 11188022
dimethyl 1-benzyl-7,10,10-trimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
CID 177411510
dimethyl 1-methyl-2-thiophen-2-yl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 134944273
dimethyl 1-benzyl-7-fluoro-10,10-dimethyl-2-phenyl-4,4a,5,10a-tetrahydro-2H-benzo[g]quinoline-3,3-dicarboxylate
CID 177394409
trimethyl (2S,3R,4S)-4-phenacyl-2-thiophen-2-ylcyclopentane-1,1,3-tricarboxylate
CID 132539453
(2R,4R)-3-benzyl-4-phenyl-2-thiophen-2-yl-1,3-oxazolidine
CID 11782223
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
dimethyl (3S,6R)-3-(furan-2-yl)-2-phenyl-6-thiophen-2-yloxazinane-4,4-dicarboxylate
CID 10455212
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate
CID 15441051
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate?
The IUPAC name of dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate (CID 11553860) is dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate?
The InChIKey is KGXCEPAZWMJLGG-IFMALSPDSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-29-23(27)25(24(28)30-2)16-20(21-14-9-15-31-21)26(17-18-10-5-3-6-11-18)22(25)19-12-7-4-8-13-19/h3-15,20,22H,16-17H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate?
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate is sourced from PubChem (CID 11553860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).