ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate

C16H20N2O4 — CID 11358608

IUPACethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2c(C)c[nH]c2C(=O)OCC)c1C
InChIInChI=1S/C16H20N2O4/c1-5-21-15(19)13-10(4)11(8-18-13)12-9(3)7-17-14(12)16(20)22-6-2/h7-8,17-18H,5-6H2,1-4H3
InChIKeyKLUSTMDYWIRSCS-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.98
Rot. Bonds5

About ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate

ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 11358608) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID11358608
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2c(C)c[nH]c2C(=O)OCC)c1C
InChIInChI=1S/C16H20N2O4/c1-5-21-15(19)13-10(4)11(8-18-13)12-9(3)7-17-14(12)16(20)22-6-2/h7-8,17-18H,5-6H2,1-4H3
InChIKeyKLUSTMDYWIRSCS-UHFFFAOYSA-N
XLogP2.98
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
CID 229260
Diethyl 2,2'-methylenebis(3,4-dimethyl-5-pyrrolecarboxylate)
CID 631414
Ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 4615304
Ethyl 4,5,6,7-Tetrahydroisoindole-1-carboxylate
CID 10035498
methyl 4-phenyl-1H-pyrrole-2-carboxylate
CID 11593641
ethyl 5-[[5-ethoxycarbonyl-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 2894050
ethyl 5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrole-2-carboxylate
CID 44411453
ethyl 4-[(6-cyano-3-pyridinyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 156009525
ethyl 3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrrole-2-carboxylate
CID 156009985
ethyl 3,5-dimethyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxylate
CID 156011562

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate (CID 11358608) is ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(-c2c(C)c[nH]c2C(=O)OCC)c1C.
What is the InChIKey of ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is KLUSTMDYWIRSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-5-21-15(19)13-10(4)11(8-18-13)12-9(3)7-17-14(12)16(20)22-6-2/h7-8,17-18H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-ethoxycarbonyl-4-methyl-1H-pyrrol-3-yl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11358608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).