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

C16H19N2O4+ — CID 87159954

IUPACethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCOC(=O)[C@@H](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/t13?,15-/m0/s1
InChIKeyMBRNTBPFPMEFGQ-WUJWULDRSA-N
MW303.34 g/mol
LogP0.77
Rot. Bonds6

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

ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (PubChem CID 87159954) has the molecular formula C16H19N2O4+ and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
PubChem CID87159954
Molecular FormulaC16H19N2O4+
Molecular Weight303.34 g/mol
Exact Mass303.13
IUPAC Nameethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCCOC(=O)[C@@H](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/t13?,15-/m0/s1
InChIKeyMBRNTBPFPMEFGQ-WUJWULDRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (CID 87159954) is ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is CCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The InChIKey is MBRNTBPFPMEFGQ-WUJWULDRSA-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/t13?,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
ethyl (2S)-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 (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 87159954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).