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

C21H26N2O6 — CID 122608033

IUPACethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1C(=O)C1CC1
InChIInChI=1S/C21H26N2O6/c1-2-29-21(28)19-18(20(27)11-3-4-11)17(16(7-22)23-19)13-6-5-12(8-24)14(9-25)15(13)10-26/h5-6,11,23-26H,2-4,7-10,22H2,1H3
InChIKeyLENIPYSHFUWPOT-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.39
Rot. Bonds9

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

ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122608033) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122608033
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nameethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1C(=O)C1CC1
InChIInChI=1S/C21H26N2O6/c1-2-29-21(28)19-18(20(27)11-3-4-11)17(16(7-22)23-19)13-6-5-12(8-24)14(9-25)15(13)10-26/h5-6,11,23-26H,2-4,7-10,22H2,1H3
InChIKeyLENIPYSHFUWPOT-UHFFFAOYSA-N
XLogP1.39
TPSA145.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607799
5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122608083
5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607973
ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607936
ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
CID 159281291
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132
propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607808
ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607979
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607965
5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607960
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122608033) is ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1C(=O)C1CC1.
What is the InChIKey of ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is LENIPYSHFUWPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-2-29-21(28)19-18(20(27)11-3-4-11)17(16(7-22)23-19)13-6-5-12(8-24)14(9-25)15(13)10-26/h5-6,11,23-26H,2-4,7-10,22H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.39, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122608033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).