dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate

C15H17NO5 — CID 101231603

IUPACdimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C=C[C@H](c2ccc(OC)cc2)N1C(=O)OC
InChIInChI=1S/C15H17NO5/c1-19-11-6-4-10(5-7-11)12-8-9-13(14(17)20-2)16(12)15(18)21-3/h4-9,12-13H,1-3H3/t12-,13+/m1/s1
InChIKeyXQSIGRWKYMVZHW-OLZOCXBDSA-N
MW291.30 g/mol
LogP1.92
Rot. Bonds3

About dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate

dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 101231603) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID101231603
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namedimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C=C[C@H](c2ccc(OC)cc2)N1C(=O)OC
InChIInChI=1S/C15H17NO5/c1-19-11-6-4-10(5-7-11)12-8-9-13(14(17)20-2)16(12)15(18)21-3/h4-9,12-13H,1-3H3/t12-,13+/m1/s1
InChIKeyXQSIGRWKYMVZHW-OLZOCXBDSA-N
XLogP1.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11276678
ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231607
methyl (2R)-2-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101262561
tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134934834
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11832704
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
methyl 3-(4-methoxyphenyl)-1-prop-2-ynylaziridine-2-carboxylate
CID 102297117
4-[4-(4-methoxyphenyl)piperidin-1-yl]butanehydrazide
CID 54235113
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101231596
methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 174326111
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate (CID 101231603) is dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate is COC(=O)[C@@H]1C=C[C@H](c2ccc(OC)cc2)N1C(=O)OC.
What is the InChIKey of dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is XQSIGRWKYMVZHW-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO5/c1-19-11-6-4-10(5-7-11)12-8-9-13(14(17)20-2)16(12)15(18)21-3/h4-9,12-13H,1-3H3/t12-,13+/m1/s1.
What are the key properties of dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate?
dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 101231603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).