1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde

C19H19NO3 — CID 138523430

IUPAC1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde
SMILESCOc1ccc(CN2CC(C=O)C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H19NO3/c1-23-17-9-7-14(8-10-17)11-20-12-16(13-21)18(19(20)22)15-5-3-2-4-6-15/h2-10,13,16,18H,11-12H2,1H3
InChIKeyMCAKHCIHLUCJSU-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.64
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde

1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde (PubChem CID 138523430) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde
PubChem CID138523430
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde
SMILESCOc1ccc(CN2CC(C=O)C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H19NO3/c1-23-17-9-7-14(8-10-17)11-20-12-16(13-21)18(19(20)22)15-5-3-2-4-6-15/h2-10,13,16,18H,11-12H2,1H3
InChIKeyMCAKHCIHLUCJSU-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde (CID 138523430) is 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde is COc1ccc(CN2CC(C=O)C(c3ccccc3)C2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde?
The InChIKey is MCAKHCIHLUCJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-23-17-9-7-14(8-10-17)11-20-12-16(13-21)18(19(20)22)15-5-3-2-4-6-15/h2-10,13,16,18H,11-12H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde?
1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde has a molecular weight of 309.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-oxo-4-phenylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 138523430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).