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

C18H23N2O5+ — CID 87159923

IUPAC2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCOCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C18H23N2O5/c1-2-23-10-11-24-18(22)17(14-6-4-3-5-7-14)25-16(21)13-20-9-8-15(19)12-20/h3-9,12,15,17H,2,10-11,13,19H2,1H3/q+1/t15?,17-/m0/s1
InChIKeyXIFLBLOXZQFKJR-LWKPJOBUSA-N
MW347.39 g/mol
LogP0.79
Rot. Bonds9

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

2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (PubChem CID 87159923) has the molecular formula C18H23N2O5+ and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.

Molecular Properties

Compound Name2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
PubChem CID87159923
Molecular FormulaC18H23N2O5+
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCOCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C18H23N2O5/c1-2-23-10-11-24-18(22)17(14-6-4-3-5-7-14)25-16(21)13-20-9-8-15(19)12-20/h3-9,12,15,17H,2,10-11,13,19H2,1H3/q+1/t15?,17-/m0/s1
InChIKeyXIFLBLOXZQFKJR-LWKPJOBUSA-N
XLogP0.79
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The IUPAC name of 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (CID 87159923) is 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.
What is the SMILES notation for 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The canonical SMILES for 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is CCOCCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1.
What is the InChIKey of 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The InChIKey is XIFLBLOXZQFKJR-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H23N2O5/c1-2-23-10-11-24-18(22)17(14-6-4-3-5-7-14)25-16(21)13-20-9-8-15(19)12-20/h3-9,12,15,17H,2,10-11,13,19H2,1H3/q+1/t15?,17-/m0/s1.
What are the key properties of 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate has a molecular weight of 347.39 g/mol, XLogP of 0.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 87159923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).