3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid

C15H24N2O4 — CID 559643

IUPAC3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C(=O)O)c(CCN(CC)CC)c1C
InChIInChI=1S/C15H24N2O4/c1-5-17(6-2)9-8-11-10(4)12(15(20)21-7-3)16-13(11)14(18)19/h16H,5-9H2,1-4H3,(H,18,19)
InChIKeyZSARZJDYSAEWKU-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.08
Rot. Bonds8

About 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid

3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 559643) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID559643
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCOC(=O)c1[nH]c(C(=O)O)c(CCN(CC)CC)c1C
InChIInChI=1S/C15H24N2O4/c1-5-17(6-2)9-8-11-10(4)12(15(20)21-7-3)16-13(11)14(18)19/h16H,5-9H2,1-4H3,(H,18,19)
InChIKeyZSARZJDYSAEWKU-UHFFFAOYSA-N
XLogP2.08
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydron;bromide
CID 656084
5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 7036230
ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 121001631
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 5-[[5-ethoxycarbonyl-3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-hydroxypropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 10812740
5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 44718909
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
ethyl 4-[3-[3-[2-(diethylamino)ethylcarbamoyl]piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50805588
5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
CID 68703241
ethyl 5-methyl-2-oxo-3H-1,3-oxazole-4-carboxylate
CID 10631006
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid (CID 559643) is 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid is CCOC(=O)c1[nH]c(C(=O)O)c(CCN(CC)CC)c1C.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZSARZJDYSAEWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-5-17(6-2)9-8-11-10(4)12(15(20)21-7-3)16-13(11)14(18)19/h16H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid?
3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-5-ethoxycarbonyl-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 559643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).