methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate

C16H19N2O5+ — CID 87159952

IUPACmethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate
SMILESCOC(=O)C(OC(=O)C[N+]1=CC(N)C=C1)c1ccc(CO)cc1
InChIInChI=1S/C16H19N2O5/c1-22-16(21)15(12-4-2-11(10-19)3-5-12)23-14(20)9-18-7-6-13(17)8-18/h2-8,13,15,19H,9-10,17H2,1H3/q+1
InChIKeyCZJRKSFQDUTPJO-UHFFFAOYSA-N
MW319.34 g/mol
LogP-0.13
Rot. Bonds6

About methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate

methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate (PubChem CID 87159952) has the molecular formula C16H19N2O5+ and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate
PubChem CID87159952
Molecular FormulaC16H19N2O5+
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Namemethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate
SMILESCOC(=O)C(OC(=O)C[N+]1=CC(N)C=C1)c1ccc(CO)cc1
InChIInChI=1S/C16H19N2O5/c1-22-16(21)15(12-4-2-11(10-19)3-5-12)23-14(20)9-18-7-6-13(17)8-18/h2-8,13,15,19H,9-10,17H2,1H3/q+1
InChIKeyCZJRKSFQDUTPJO-UHFFFAOYSA-N
XLogP-0.13
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate (CID 87159952) is methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate is COC(=O)C(OC(=O)C[N+]1=CC(N)C=C1)c1ccc(CO)cc1.
What is the InChIKey of methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate?
The InChIKey is CZJRKSFQDUTPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O5/c1-22-16(21)15(12-4-2-11(10-19)3-5-12)23-14(20)9-18-7-6-13(17)8-18/h2-8,13,15,19H,9-10,17H2,1H3/q+1.
What are the key properties of methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate?
methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate has a molecular weight of 319.34 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-[4-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 87159952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).