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

C14H17NO6 — CID 2559094

IUPAC2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H]2CCOC2=O)c1C
InChIInChI=1S/C14H17NO6/c1-4-19-14(18)11-7(2)10(8(3)15-11)13(17)21-9-5-6-20-12(9)16/h9,15H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyOVVSGURBOWGIRB-SECBINFHSA-N
MW295.29 g/mol
LogP1.28
Rot. Bonds4

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

2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2559094) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2559094
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H]2CCOC2=O)c1C
InChIInChI=1S/C14H17NO6/c1-4-19-14(18)11-7(2)10(8(3)15-11)13(17)21-9-5-6-20-12(9)16/h9,15H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyOVVSGURBOWGIRB-SECBINFHSA-N
XLogP1.28
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.28
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-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41236498
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
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 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 4-[2-(cyclobutanecarbonyloxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16595795
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
2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634308
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2559094) is 2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[(3R)-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]2CCOC2=O)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is OVVSGURBOWGIRB-SECBINFHSA-N. The full InChI is InChI=1S/C14H17NO6/c1-4-19-14(18)11-7(2)10(8(3)15-11)13(17)21-9-5-6-20-12(9)16/h9,15H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 295.29 g/mol, XLogP of 1.28, 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)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2559094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).