2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C15H19NO6 — CID 41236498

IUPAC2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H]2C[C@@H](C)OC2=O)c1C
InChIInChI=1S/C15H19NO6/c1-5-20-15(19)12-8(3)11(9(4)16-12)14(18)22-10-6-7(2)21-13(10)17/h7,10,16H,5-6H2,1-4H3/t7-,10-/m1/s1
InChIKeyUGEPDDYVBSXORE-GMSGAONNSA-N
MW309.32 g/mol
LogP1.67
Rot. Bonds4

About 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 41236498) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID41236498
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H]2C[C@@H](C)OC2=O)c1C
InChIInChI=1S/C15H19NO6/c1-5-20-15(19)12-8(3)11(9(4)16-12)14(18)22-10-6-7(2)21-13(10)17/h7,10,16H,5-6H2,1-4H3/t7-,10-/m1/s1
InChIKeyUGEPDDYVBSXORE-GMSGAONNSA-N
XLogP1.67
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 75401925
2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2559094
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2998809
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25437052

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 41236498) is 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H]2C[C@@H](C)OC2=O)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UGEPDDYVBSXORE-GMSGAONNSA-N. The full InChI is InChI=1S/C15H19NO6/c1-5-20-15(19)12-8(3)11(9(4)16-12)14(18)22-10-6-7(2)21-13(10)17/h7,10,16H,5-6H2,1-4H3/t7-,10-/m1/s1.
What are the key properties of 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 41236498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).