methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C19H24N2O5 — CID 122607965

IUPACmethyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESC=CCc1c(C(=O)OC)[nH]c(CN)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C19H24N2O5/c1-3-4-13-17(16(7-20)21-18(13)19(25)26-2)12-6-5-11(8-22)14(9-23)15(12)10-24/h3,5-6,21-24H,1,4,7-10,20H2,2H3
InChIKeyBOTWHFTWHSXMKL-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.13
Rot. Bonds8

About methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122607965) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122607965
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESC=CCc1c(C(=O)OC)[nH]c(CN)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C19H24N2O5/c1-3-4-13-17(16(7-20)21-18(13)19(25)26-2)12-6-5-11(8-22)14(9-23)15(12)10-24/h3,5-6,21-24H,1,4,7-10,20H2,2H3
InChIKeyBOTWHFTWHSXMKL-UHFFFAOYSA-N
XLogP1.13
TPSA128.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122607965) is methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is C=CCc1c(C(=O)OC)[nH]c(CN)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BOTWHFTWHSXMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-3-4-13-17(16(7-20)21-18(13)19(25)26-2)12-6-5-11(8-22)14(9-23)15(12)10-24/h3,5-6,21-24H,1,4,7-10,20H2,2H3.
What are the key properties of methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.13, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122607965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).