diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate

C20H27NO7 — CID 102326622

IUPACdiethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2cc(OC)cc(OC)c2)[C@H](C=O)[C@H]1C
InChIInChI=1S/C20H27NO7/c1-6-27-18(23)20(19(24)28-7-2)12(3)16(11-22)17(21-20)13-8-14(25-4)10-15(9-13)26-5/h8-12,16-17,21H,6-7H2,1-5H3/t12-,16-,17-/m1/s1
InChIKeyPTVVRVXKBLWASX-CSMYWGQOSA-N
MW393.44 g/mol
LogP1.66
Rot. Bonds8

About diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate

diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate (PubChem CID 102326622) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
PubChem CID102326622
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Namediethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2cc(OC)cc(OC)c2)[C@H](C=O)[C@H]1C
InChIInChI=1S/C20H27NO7/c1-6-27-18(23)20(19(24)28-7-2)12(3)16(11-22)17(21-20)13-8-14(25-4)10-15(9-13)26-5/h8-12,16-17,21H,6-7H2,1-5H3/t12-,16-,17-/m1/s1
InChIKeyPTVVRVXKBLWASX-CSMYWGQOSA-N
XLogP1.66
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate (CID 102326622) is diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](c2cc(OC)cc(OC)c2)[C@H](C=O)[C@H]1C.
What is the InChIKey of diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate?
The InChIKey is PTVVRVXKBLWASX-CSMYWGQOSA-N. The full InChI is InChI=1S/C20H27NO7/c1-6-27-18(23)20(19(24)28-7-2)12(3)16(11-22)17(21-20)13-8-14(25-4)10-15(9-13)26-5/h8-12,16-17,21H,6-7H2,1-5H3/t12-,16-,17-/m1/s1.
What are the key properties of diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate?
diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate has a molecular weight of 393.44 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R,5S)-5-(3,5-dimethoxyphenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102326622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).