ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate

C16H19N2O4+ — CID 87159944

IUPACethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCOC(=O)C(OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C16H19N2O4/c1-2-21-16(20)15(12-6-4-3-5-7-12)22-14(19)11-18-9-8-13(17)10-18/h3-10,13,15H,2,11,17H2,1H3/q+1
InChIKeyMBRNTBPFPMEFGQ-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.77
Rot. Bonds6

About ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate

ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (PubChem CID 87159944) has the molecular formula C16H19N2O4+ and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
PubChem CID87159944
Molecular FormulaC16H19N2O4+
Molecular Weight303.34 g/mol
Exact Mass303.13
IUPAC Nameethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCOC(=O)C(OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C16H19N2O4/c1-2-21-16(20)15(12-6-4-3-5-7-12)22-14(19)11-18-9-8-13(17)10-18/h3-10,13,15H,2,11,17H2,1H3/q+1
InChIKeyMBRNTBPFPMEFGQ-UHFFFAOYSA-N
XLogP0.77
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The IUPAC name of ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (CID 87159944) is ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.
What is the SMILES notation for ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The canonical SMILES for ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is CCOC(=O)C(OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1.
What is the InChIKey of ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The InChIKey is MBRNTBPFPMEFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O4/c1-2-21-16(20)15(12-6-4-3-5-7-12)22-14(19)11-18-9-8-13(17)10-18/h3-10,13,15H,2,11,17H2,1H3/q+1.
What are the key properties of ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate has a molecular weight of 303.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 87159944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).