methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate

C15H19NO3 — CID 86588398

IUPACmethyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCOC(=O)[C@H](CC=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H19NO3/c1-19-15(18)14(8-11-17)12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m1/s1
InChIKeyZSLZFFDGVVUUFO-CQSZACIVSA-N
MW261.32 g/mol
LogP2.13
Rot. Bonds5

About methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate

methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate (PubChem CID 86588398) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate
PubChem CID86588398
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCOC(=O)[C@H](CC=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H19NO3/c1-19-15(18)14(8-11-17)12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m1/s1
InChIKeyZSLZFFDGVVUUFO-CQSZACIVSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate?
The IUPAC name of methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate (CID 86588398) is methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate.
What is the SMILES notation for methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate?
The canonical SMILES for methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate is COC(=O)[C@H](CC=O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate?
The InChIKey is ZSLZFFDGVVUUFO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19NO3/c1-19-15(18)14(8-11-17)12-4-6-13(7-5-12)16-9-2-3-10-16/h4-7,11,14H,2-3,8-10H2,1H3/t14-/m1/s1.
What are the key properties of methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate?
methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate has a molecular weight of 261.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-oxo-2-(4-pyrrolidin-1-ylphenyl)butanoate is sourced from PubChem (CID 86588398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).