butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate

C18H22NO4+ — CID 91248617

IUPACbutyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate
SMILESCCCCOC(=O)C(OC(=O)C[N+]1=CCC=C1)c1ccccc1
InChIInChI=1S/C18H22NO4/c1-2-3-13-22-18(21)17(15-9-5-4-6-10-15)23-16(20)14-19-11-7-8-12-19/h4-7,9-12,17H,2-3,8,13-14H2,1H3/q+1
InChIKeyOQMPICMJTAQCOO-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.61
Rot. Bonds8

About butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate

butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate (PubChem CID 91248617) has the molecular formula C18H22NO4+ and a molecular weight of 316.38 g/mol. Its IUPAC name is butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate.

Molecular Properties

Compound Namebutyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate
PubChem CID91248617
Molecular FormulaC18H22NO4+
Molecular Weight316.38 g/mol
Exact Mass316.15
IUPAC Namebutyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate
SMILESCCCCOC(=O)C(OC(=O)C[N+]1=CCC=C1)c1ccccc1
InChIInChI=1S/C18H22NO4/c1-2-3-13-22-18(21)17(15-9-5-4-6-10-15)23-16(20)14-19-11-7-8-12-19/h4-7,9-12,17H,2-3,8,13-14H2,1H3/q+1
InChIKeyOQMPICMJTAQCOO-UHFFFAOYSA-N
XLogP2.61
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate?
The IUPAC name of butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate (CID 91248617) is butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate.
What is the SMILES notation for butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate?
The canonical SMILES for butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate is CCCCOC(=O)C(OC(=O)C[N+]1=CCC=C1)c1ccccc1.
What is the InChIKey of butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate?
The InChIKey is OQMPICMJTAQCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO4/c1-2-3-13-22-18(21)17(15-9-5-4-6-10-15)23-16(20)14-19-11-7-8-12-19/h4-7,9-12,17H,2-3,8,13-14H2,1H3/q+1.
What are the key properties of butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate?
butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate has a molecular weight of 316.38 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-phenyl-2-[2-(3H-pyrrol-1-ium-1-yl)acetyl]oxyacetate is sourced from PubChem (CID 91248617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).