ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C20H28N2O6 — CID 122607979

IUPACethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CNC)c(-c2ccc(CO)c(CO)c2CO)c1COC
InChIInChI=1S/C20H28N2O6/c1-4-28-20(26)19-16(11-27-3)18(17(22-19)7-21-2)13-6-5-12(8-23)14(9-24)15(13)10-25/h5-6,21-25H,4,7-11H2,1-3H3
InChIKeySPGYUZNCXYJJRB-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.20
Rot. Bonds10

About ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122607979) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122607979
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nameethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CNC)c(-c2ccc(CO)c(CO)c2CO)c1COC
InChIInChI=1S/C20H28N2O6/c1-4-28-20(26)19-16(11-27-3)18(17(22-19)7-21-2)13-6-5-12(8-23)14(9-24)15(13)10-25/h5-6,21-25H,4,7-11H2,1-3H3
InChIKeySPGYUZNCXYJJRB-UHFFFAOYSA-N
XLogP1.20
TPSA124.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607936
ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 159001696
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 160877338
ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
CID 159281291
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
methyl 5-(2-aminoethyl)-3-(2-methoxyethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608110
methyl 5-[(E)-hydroxymethyliminomethyl]-3-(methoxymethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 137082525
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132
methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607965
ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608033
carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 157061748

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122607979) is ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(CNC)c(-c2ccc(CO)c(CO)c2CO)c1COC.
What is the InChIKey of ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SPGYUZNCXYJJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-4-28-20(26)19-16(11-27-3)18(17(22-19)7-21-2)13-6-5-12(8-23)14(9-24)15(13)10-25/h5-6,21-25H,4,7-11H2,1-3H3.
What are the key properties of ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 1.20, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122607979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).