diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate

C19H23NO7 — CID 102326620

IUPACdiethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc3c(c2)OCO3)[C@H](C=O)[C@H]1C
InChIInChI=1S/C19H23NO7/c1-4-24-17(22)19(18(23)25-5-2)11(3)13(9-21)16(20-19)12-6-7-14-15(8-12)27-10-26-14/h6-9,11,13,16,20H,4-5,10H2,1-3H3/t11-,13-,16-/m1/s1
InChIKeyMSGPDBGRRPPJPW-AXAPSJFSSA-N
MW377.39 g/mol
LogP1.38
Rot. Bonds6

About diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate

diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate (PubChem CID 102326620) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
PubChem CID102326620
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Namediethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc3c(c2)OCO3)[C@H](C=O)[C@H]1C
InChIInChI=1S/C19H23NO7/c1-4-24-17(22)19(18(23)25-5-2)11(3)13(9-21)16(20-19)12-6-7-14-15(8-12)27-10-26-14/h6-9,11,13,16,20H,4-5,10H2,1-3H3/t11-,13-,16-/m1/s1
InChIKeyMSGPDBGRRPPJPW-AXAPSJFSSA-N
XLogP1.38
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.38
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-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate (CID 102326620) is diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](c2ccc3c(c2)OCO3)[C@H](C=O)[C@H]1C.
What is the InChIKey of diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate?
The InChIKey is MSGPDBGRRPPJPW-AXAPSJFSSA-N. The full InChI is InChI=1S/C19H23NO7/c1-4-24-17(22)19(18(23)25-5-2)11(3)13(9-21)16(20-19)12-6-7-14-15(8-12)27-10-26-14/h6-9,11,13,16,20H,4-5,10H2,1-3H3/t11-,13-,16-/m1/s1.
What are the key properties of diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate?
diethyl (3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate has a molecular weight of 377.39 g/mol, XLogP of 1.38, 6 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-(1,3-benzodioxol-5-yl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 102326620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).