ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

C12H17NO3 — CID 121001631

IUPACethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(C)=O)c(C)c1CC
InChIInChI=1S/C12H17NO3/c1-5-9-7(3)10(8(4)14)13-11(9)12(15)16-6-2/h13H,5-6H2,1-4H3
InChIKeyHKGUCYPXKBIYHP-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.26
Rot. Bonds4

About ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate

ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 121001631) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID121001631
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(C)=O)c(C)c1CC
InChIInChI=1S/C12H17NO3/c1-5-9-7(3)10(8(4)14)13-11(9)12(15)16-6-2/h13H,5-6H2,1-4H3
InChIKeyHKGUCYPXKBIYHP-UHFFFAOYSA-N
XLogP2.26
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 7036230
ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 139189234
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
ethyl 5-methyl-2-oxo-3H-1,3-oxazole-4-carboxylate
CID 10631006
ethyl 5-[5-[3,4-diethyl-5-(3,4,5-triethyl-1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 23591114
5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 44718909
ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 102398462
CID 171535763
CID 171535763
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
5-acetyl-3,4-dimethyl-1H-pyrrole-2-carboxylic acid
CID 22332362
ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170883304

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate (CID 121001631) is ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(C)=O)c(C)c1CC.
What is the InChIKey of ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is HKGUCYPXKBIYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-9-7(3)10(8(4)14)13-11(9)12(15)16-6-2/h13H,5-6H2,1-4H3.
What are the key properties of ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 121001631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).