methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate

C15H19NO4 — CID 11832704

IUPACmethyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C=C[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO4/c1-10-5-7-12(16(10)15(17)20-4)11-6-8-13(18-2)14(9-11)19-3/h5-10,12H,1-4H3/t10-,12+/m1/s1
InChIKeyGYZBMHCZGAUDHN-PWSUYJOCSA-N
MW277.32 g/mol
LogP2.77
Rot. Bonds3

About methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate

methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11832704) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID11832704
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C=C[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO4/c1-10-5-7-12(16(10)15(17)20-4)11-6-8-13(18-2)14(9-11)19-3/h5-10,12H,1-4H3/t10-,12+/m1/s1
InChIKeyGYZBMHCZGAUDHN-PWSUYJOCSA-N
XLogP2.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate (CID 11832704) is methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1[C@H](C)C=C[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is GYZBMHCZGAUDHN-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-5-7-12(16(10)15(17)20-4)11-6-8-13(18-2)14(9-11)19-3/h5-10,12H,1-4H3/t10-,12+/m1/s1.
What are the key properties of methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate?
methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11832704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).