methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate

C14H19NO6 — CID 617096

IUPACmethyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C)[nH]c(C(=O)OC)c1CC(=O)OC
InChIInChI=1S/C14H19NO6/c1-8-9(5-6-11(16)19-2)10(7-12(17)20-3)13(15-8)14(18)21-4/h15H,5-7H2,1-4H3
InChIKeyOPRPVONDBUYEEB-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.93
Rot. Bonds6

About methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate

methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 617096) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID617096
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C)[nH]c(C(=O)OC)c1CC(=O)OC
InChIInChI=1S/C14H19NO6/c1-8-9(5-6-11(16)19-2)10(7-12(17)20-3)13(15-8)14(18)21-4/h15H,5-7H2,1-4H3
InChIKeyOPRPVONDBUYEEB-UHFFFAOYSA-N
XLogP0.93
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.93
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

methyl 3-[5-iodo-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrol-3-yl]propanoate
CID 10713855
methyl 3-[2-methanethioyl-4-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrol-3-yl]propanoate
CID 10540951
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
methyl 3-[5-formyl-2-[[5-formyl-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrol-2-yl]disulfanyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoate
CID 15806301
benzyl 4-iodo-3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 10741130
methyl 6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 175775823
4-(3-methoxy-3-oxopropyl)-2-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-3-carboxylic acid
CID 10521433
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
methyl 7-bromo-6-fluoro-3-(3-methoxy-3-oxopropyl)-1H-indole-2-carboxylate
CID 155122581
tert-butyl 5-[chloro(diethoxyphosphoryl)methyl]-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 11756046
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
methyl 3-[5-formyl-2-[5-formyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 15479651

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate (CID 617096) is methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C)[nH]c(C(=O)OC)c1CC(=O)OC.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is OPRPVONDBUYEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-8-9(5-6-11(16)19-2)10(7-12(17)20-3)13(15-8)14(18)21-4/h15H,5-7H2,1-4H3.
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate?
methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 617096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).