dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate

C17H21NO8 — CID 59318483

IUPACdimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1NC(=O)C(C(=O)OC)[C@H]1c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H21NO8/c1-22-8-6-9(23-2)11(10(7-8)24-3)12-13(16(20)25-4)15(19)18-14(12)17(21)26-5/h6-7,12-14H,1-5H3,(H,18,19)/t12-,13?,14?/m1/s1
InChIKeyFRXQVOYXWZGMLI-IYXRBSQSSA-N
MW367.35 g/mol
LogP0.26
Rot. Bonds6

About dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate

dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 59318483) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate
PubChem CID59318483
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Namedimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1NC(=O)C(C(=O)OC)[C@H]1c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H21NO8/c1-22-8-6-9(23-2)11(10(7-8)24-3)12-13(16(20)25-4)15(19)18-14(12)17(21)26-5/h6-7,12-14H,1-5H3,(H,18,19)/t12-,13?,14?/m1/s1
InChIKeyFRXQVOYXWZGMLI-IYXRBSQSSA-N
XLogP0.26
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate (CID 59318483) is dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate is COC(=O)C1NC(=O)C(C(=O)OC)[C@H]1c1c(OC)cc(OC)cc1OC.
What is the InChIKey of dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is FRXQVOYXWZGMLI-IYXRBSQSSA-N. The full InChI is InChI=1S/C17H21NO8/c1-22-8-6-9(23-2)11(10(7-8)24-3)12-13(16(20)25-4)15(19)18-14(12)17(21)26-5/h6-7,12-14H,1-5H3,(H,18,19)/t12-,13?,14?/m1/s1.
What are the key properties of dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate?
dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 367.35 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 59318483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).