4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C15H18N2O5 — CID 34966093

IUPAC4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESC#CCNC(=O)COC(=O)c1[nH]c(CC)c(C(=O)OC)c1C
InChIInChI=1S/C15H18N2O5/c1-5-7-16-11(18)8-22-15(20)13-9(3)12(14(19)21-4)10(6-2)17-13/h1,17H,6-8H2,2-4H3,(H,16,18)
InChIKeyAITPJILIMONEOR-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.58
Rot. Bonds6

About 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 34966093) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID34966093
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESC#CCNC(=O)COC(=O)c1[nH]c(CC)c(C(=O)OC)c1C
InChIInChI=1S/C15H18N2O5/c1-5-7-16-11(18)8-22-15(20)13-9(3)12(14(19)21-4)10(6-2)17-13/h1,17H,6-8H2,2-4H3,(H,16,18)
InChIKeyAITPJILIMONEOR-UHFFFAOYSA-N
XLogP0.58
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-[2-(2-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209601
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
2-O-[2-(3-methoxyanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209432
methyl 5-(dipropylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 36679757
4-O-methyl 2-O-(2-morpholin-4-yl-2-oxoethyl) 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 17446674
4-O-methyl 2-O-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 55357631
methyl 2-ethyl-5-[ethyl(2-methylprop-2-enyl)carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31832696
2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208336
2-O-[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209850
2-O-[[5-amino-2,4-bis(methoxycarbonyl)thiophen-3-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208469
methyl 5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 134045726

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 34966093) is 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is C#CCNC(=O)COC(=O)c1[nH]c(CC)c(C(=O)OC)c1C.
What is the InChIKey of 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AITPJILIMONEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-5-7-16-11(18)8-22-15(20)13-9(3)12(14(19)21-4)10(6-2)17-13/h1,17H,6-8H2,2-4H3,(H,16,18).
What are the key properties of 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 306.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[2-oxo-2-(prop-2-ynylamino)ethyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 34966093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).