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

C15H17N2O4+ — CID 87159953

IUPACmethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C15H17N2O4/c1-20-15(19)14(11-5-3-2-4-6-11)21-13(18)10-17-8-7-12(16)9-17/h2-9,12,14H,10,16H2,1H3/q+1/t12?,14-/m0/s1
InChIKeyCEXKUTFYEDDEKH-PYMCNQPYSA-N
MW289.31 g/mol
LogP0.38
Rot. Bonds5

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

methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (PubChem CID 87159953) has the molecular formula C15H17N2O4+ and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
PubChem CID87159953
Molecular FormulaC15H17N2O4+
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Namemethyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate
SMILESCOC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1
InChIInChI=1S/C15H17N2O4/c1-20-15(19)14(11-5-3-2-4-6-11)21-13(18)10-17-8-7-12(16)9-17/h2-9,12,14H,10,16H2,1H3/q+1/t12?,14-/m0/s1
InChIKeyCEXKUTFYEDDEKH-PYMCNQPYSA-N
XLogP0.38
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.38
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 methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate (CID 87159953) is methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is COC(=O)[C@@H](OC(=O)C[N+]1=CC(N)C=C1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
The InChIKey is CEXKUTFYEDDEKH-PYMCNQPYSA-N. The full InChI is InChI=1S/C15H17N2O4/c1-20-15(19)14(11-5-3-2-4-6-11)21-13(18)10-17-8-7-12(16)9-17/h2-9,12,14H,10,16H2,1H3/q+1/t12?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate?
methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate has a molecular weight of 289.31 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(3-amino-3H-pyrrol-1-ium-1-yl)acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 87159953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).