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

C14H17NO3 — CID 11276678

IUPACmethyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C=C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C14H17NO3/c1-10-4-9-13(15(10)14(16)18-3)11-5-7-12(17-2)8-6-11/h4-10,13H,1-3H3/t10-,13+/m1/s1
InChIKeyNCSMGYSMNLHILI-MFKMUULPSA-N
MW247.29 g/mol
LogP2.76
Rot. Bonds2

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

methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11276678) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID11276678
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1[C@H](C)C=C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C14H17NO3/c1-10-4-9-13(15(10)14(16)18-3)11-5-7-12(17-2)8-6-11/h4-10,13H,1-3H3/t10-,13+/m1/s1
InChIKeyNCSMGYSMNLHILI-MFKMUULPSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231603
methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11832704
methyl (2R)-2-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101262561
ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231607
tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134934834
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101231596
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
methyl (2S)-2-[3-(4-methoxyphenyl)oxaziridin-2-yl]propanoate
CID 101388318
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
4-[4-(4-methoxyphenyl)piperidin-1-yl]butanehydrazide
CID 54235113
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
dimethyl 2-(4-methoxyphenyl)-1-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557467

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate (CID 11276678) is methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1[C@H](C)C=C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is NCSMGYSMNLHILI-MFKMUULPSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-4-9-13(15(10)14(16)18-3)11-5-7-12(17-2)8-6-11/h4-10,13H,1-3H3/t10-,13+/m1/s1.
What are the key properties of methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate?
methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11276678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).