3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate

C15H21N3O7 — CID 23245183

IUPAC3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(C(=O)OC)c(C)n1NC(N)=O
InChIInChI=1S/C15H21N3O7/c1-5-24-10(19)7-9-12(14(21)25-6-2)11(13(20)23-4)8(3)18(9)17-15(16)22/h5-7H2,1-4H3,(H3,16,17,22)
InChIKeyRPHXFLOVCGPZDD-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.49
Rot. Bonds7

About 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate

3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate (PubChem CID 23245183) has the molecular formula C15H21N3O7 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate
PubChem CID23245183
Molecular FormulaC15H21N3O7
Molecular Weight355.35 g/mol
Exact Mass355.14
IUPAC Name3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(C(=O)OC)c(C)n1NC(N)=O
InChIInChI=1S/C15H21N3O7/c1-5-24-10(19)7-9-12(14(21)25-6-2)11(13(20)23-4)8(3)18(9)17-15(16)22/h5-7H2,1-4H3,(H3,16,17,22)
InChIKeyRPHXFLOVCGPZDD-UHFFFAOYSA-N
XLogP0.49
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate
CID 56642259
6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174945648
dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate
CID 102154787
dimethyl 1-(carbamoylamino)-2-methylpyrrole-3,4-dicarboxylate
CID 11107917
methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
ethyl 4-acetyl-1-[(2-methoxybenzoyl)amino]-2,5-dimethylpyrrole-3-carboxylate
CID 4624996
3-O,4-O-diethyl 3a-O-methyl 6a-amino-1,6-bis(carbamoylamino)-2,5-dimethylpyrrolo[2,3-b]pyrrole-3,3a,4-tricarboxylate
CID 14812400
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
CID 134831153
methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
CID 134648175
ethyl 2-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]acetate
CID 112597644
ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
CID 70534092

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate?
The IUPAC name of 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate (CID 23245183) is 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate?
The canonical SMILES for 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate is CCOC(=O)Cc1c(C(=O)OCC)c(C(=O)OC)c(C)n1NC(N)=O.
What is the InChIKey of 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate?
The InChIKey is RPHXFLOVCGPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7/c1-5-24-10(19)7-9-12(14(21)25-6-2)11(13(20)23-4)8(3)18(9)17-15(16)22/h5-7H2,1-4H3,(H3,16,17,22).
What are the key properties of 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate?
3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate has a molecular weight of 355.35 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 4-O-methyl 1-(carbamoylamino)-2-(2-ethoxy-2-oxoethyl)-5-methylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 23245183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).