ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate

C15H20N2O4 — CID 70398310

IUPACethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc1C.COC(=O)c1c[nH]cc1C
InChIInChI=1S/C8H11NO2.C7H9NO2/c1-3-11-8(10)7-5-9-4-6(7)2;1-5-3-8-4-6(5)7(9)10-2/h4-5,9H,3H2,1-2H3;3-4,8H,1-2H3
InChIKeyLAHKHYVUMANFMO-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.61
Rot. Bonds3

About ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate

ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 70398310) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate
PubChem CID70398310
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc1C.COC(=O)c1c[nH]cc1C
InChIInChI=1S/C8H11NO2.C7H9NO2/c1-3-11-8(10)7-5-9-4-6(7)2;1-5-3-8-4-6(5)7(9)10-2/h4-5,9H,3H2,1-2H3;3-4,8H,1-2H3
InChIKeyLAHKHYVUMANFMO-UHFFFAOYSA-N
XLogP2.61
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 824655
methyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
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2-(dimethylamino)ethyl 4-methyl-1H-pyrrole-3-carboxylate
CID 20795956
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ethyl 4-(3,5-dimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 91665556
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate
CID 130002336
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
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CID 102587612

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate (CID 70398310) is ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]cc1C.COC(=O)c1c[nH]cc1C.
What is the InChIKey of ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is LAHKHYVUMANFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C7H9NO2/c1-3-11-8(10)7-5-9-4-6(7)2;1-5-3-8-4-6(5)7(9)10-2/h4-5,9H,3H2,1-2H3;3-4,8H,1-2H3.
What are the key properties of ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1H-pyrrole-3-carboxylate;methyl 4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70398310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).