diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate

C19H25NO5 — CID 102326619

IUPACdiethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc(C)cc2)[C@H](C=O)[C@H]1C
InChIInChI=1S/C19H25NO5/c1-5-24-17(22)19(18(23)25-6-2)13(4)15(11-21)16(20-19)14-9-7-12(3)8-10-14/h7-11,13,15-16,20H,5-6H2,1-4H3/t13-,15-,16-/m1/s1
InChIKeyMUMLNQDSBUVSNK-FVQBIDKESA-N
MW347.41 g/mol
LogP1.96
Rot. Bonds6

About diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate

diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate (PubChem CID 102326619) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate
PubChem CID102326619
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namediethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc(C)cc2)[C@H](C=O)[C@H]1C
InChIInChI=1S/C19H25NO5/c1-5-24-17(22)19(18(23)25-6-2)13(4)15(11-21)16(20-19)14-9-7-12(3)8-10-14/h7-11,13,15-16,20H,5-6H2,1-4H3/t13-,15-,16-/m1/s1
InChIKeyMUMLNQDSBUVSNK-FVQBIDKESA-N
XLogP1.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate (CID 102326619) is diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc(C)cc2)[C@H](C=O)[C@H]1C.
What is the InChIKey of diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate?
The InChIKey is MUMLNQDSBUVSNK-FVQBIDKESA-N. The full InChI is InChI=1S/C19H25NO5/c1-5-24-17(22)19(18(23)25-6-2)13(4)15(11-21)16(20-19)14-9-7-12(3)8-10-14/h7-11,13,15-16,20H,5-6H2,1-4H3/t13-,15-,16-/m1/s1.
What are the key properties of diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate?
diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R,5S)-4-formyl-3-methyl-5-(4-methylphenyl)pyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102326619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).