dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate

C17H23NO6 — CID 139186762

IUPACdimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N[C@@H](C)C[C@H]1c1c(OC)cccc1OC
InChIInChI=1S/C17H23NO6/c1-10-9-11(14-12(21-2)7-6-8-13(14)22-3)17(18-10,15(19)23-4)16(20)24-5/h6-8,10-11,18H,9H2,1-5H3/t10-,11-/m0/s1
InChIKeyFSHCCNRALRZOMR-QWRGUYRKSA-N
MW337.37 g/mol
LogP1.25
Rot. Bonds5

About dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate

dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate (PubChem CID 139186762) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate
PubChem CID139186762
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namedimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N[C@@H](C)C[C@H]1c1c(OC)cccc1OC
InChIInChI=1S/C17H23NO6/c1-10-9-11(14-12(21-2)7-6-8-13(14)22-3)17(18-10,15(19)23-4)16(20)24-5/h6-8,10-11,18H,9H2,1-5H3/t10-,11-/m0/s1
InChIKeyFSHCCNRALRZOMR-QWRGUYRKSA-N
XLogP1.25
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate (CID 139186762) is dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)N[C@@H](C)C[C@H]1c1c(OC)cccc1OC.
What is the InChIKey of dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate?
The InChIKey is FSHCCNRALRZOMR-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H23NO6/c1-10-9-11(14-12(21-2)7-6-8-13(14)22-3)17(18-10,15(19)23-4)16(20)24-5/h6-8,10-11,18H,9H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate?
dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,5S)-3-(2,6-dimethoxyphenyl)-5-methylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 139186762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).