5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate

C13H19NO5 — CID 71520158

IUPAC5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(=O)C(C)C)C=CCN1C(=O)OC
InChIInChI=1S/C13H19NO5/c1-5-19-11(16)13(10(15)9(2)3)7-6-8-14(13)12(17)18-4/h6-7,9H,5,8H2,1-4H3/t13-/m0/s1
InChIKeyDROGXHBOJIGNPA-ZDUSSCGKSA-N
MW269.30 g/mol
LogP1.15
Rot. Bonds4

About 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate

5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate (PubChem CID 71520158) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate
PubChem CID71520158
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate
SMILESCCOC(=O)[C@@]1(C(=O)C(C)C)C=CCN1C(=O)OC
InChIInChI=1S/C13H19NO5/c1-5-19-11(16)13(10(15)9(2)3)7-6-8-14(13)12(17)18-4/h6-7,9H,5,8H2,1-4H3/t13-/m0/s1
InChIKeyDROGXHBOJIGNPA-ZDUSSCGKSA-N
XLogP1.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 1-O-methyl (2S,4R)-4-hydroxy-2-(2-methylpropanoyl)pyrrolidine-1,2-dicarboxylate
CID 71520157
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl (1S,7aR)-3-oxo-1-propan-2-yl-1,5-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11379439
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 59613746
ethyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 40525482
ethyl 4-(1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 3788456
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
methyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)propanoate
CID 62393991
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
methyl 1-(2-methylpropanoyl)cyclopropane-1-carboxylate
CID 79554685
ethyl 1-amino-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563412

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate (CID 71520158) is 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate is CCOC(=O)[C@@]1(C(=O)C(C)C)C=CCN1C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate?
The InChIKey is DROGXHBOJIGNPA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO5/c1-5-19-11(16)13(10(15)9(2)3)7-6-8-14(13)12(17)18-4/h6-7,9H,5,8H2,1-4H3/t13-/m0/s1.
What are the key properties of 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate?
5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (5S)-5-(2-methylpropanoyl)-2H-pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 71520158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).