trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate

C17H19NO6 — CID 16726888

IUPACtrimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@](C)(C(=O)OC)N[C@H]1c1ccccc1
InChIInChI=1S/C17H19NO6/c1-17(16(21)24-4)12(15(20)23-3)11(14(19)22-2)13(18-17)10-8-6-5-7-9-10/h5-9,13,18H,1-4H3/t13-,17-/m0/s1
InChIKeyYBMSIKQXZBTUOV-GUYCJALGSA-N
MW333.34 g/mol
LogP0.91
Rot. Bonds4

About trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate

trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate (PubChem CID 16726888) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
PubChem CID16726888
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nametrimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@](C)(C(=O)OC)N[C@H]1c1ccccc1
InChIInChI=1S/C17H19NO6/c1-17(16(21)24-4)12(15(20)23-3)11(14(19)22-2)13(18-17)10-8-6-5-7-9-10/h5-9,13,18H,1-4H3/t13-,17-/m0/s1
InChIKeyYBMSIKQXZBTUOV-GUYCJALGSA-N
XLogP0.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate?
The IUPAC name of trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate (CID 16726888) is trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate.
What is the SMILES notation for trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate?
The canonical SMILES for trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@](C)(C(=O)OC)N[C@H]1c1ccccc1.
What is the InChIKey of trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate?
The InChIKey is YBMSIKQXZBTUOV-GUYCJALGSA-N. The full InChI is InChI=1S/C17H19NO6/c1-17(16(21)24-4)12(15(20)23-3)11(14(19)22-2)13(18-17)10-8-6-5-7-9-10/h5-9,13,18H,1-4H3/t13-,17-/m0/s1.
What are the key properties of trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate?
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate has a molecular weight of 333.34 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate is sourced from PubChem (CID 16726888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).