2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde

C13H15NO3 — CID 14543427

IUPAC2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
SMILESCOc1ccc(CN2C(=O)C[C@H]2CC=O)cc1
InChIInChI=1S/C13H15NO3/c1-17-12-4-2-10(3-5-12)9-14-11(6-7-15)8-13(14)16/h2-5,7,11H,6,8-9H2,1H3/t11-/m1/s1
InChIKeyVKOXTKIQSCDPNI-LLVKDONJSA-N
MW233.27 g/mol
LogP1.39
Rot. Bonds5

About 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde

2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde (PubChem CID 14543427) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
PubChem CID14543427
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
SMILESCOc1ccc(CN2C(=O)C[C@H]2CC=O)cc1
InChIInChI=1S/C13H15NO3/c1-17-12-4-2-10(3-5-12)9-14-11(6-7-15)8-13(14)16/h2-5,7,11H,6,8-9H2,1H3/t11-/m1/s1
InChIKeyVKOXTKIQSCDPNI-LLVKDONJSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
1-[(4-methoxyphenyl)methyl]-5-prop-2-enylpyrrolidin-2-one
CID 102168019
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254557
1-[(4-methoxyphenyl)methyl]-2,6-dimethylpiperidin-4-one
CID 134307745
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
(3aR,6aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124798377
7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione
CID 74020999
(5S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-5-propan-2-yl-2,5-dihydropyrazin-3-one
CID 16725898

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde (CID 14543427) is 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde is COc1ccc(CN2C(=O)C[C@H]2CC=O)cc1.
What is the InChIKey of 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde?
The InChIKey is VKOXTKIQSCDPNI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-12-4-2-10(3-5-12)9-14-11(6-7-15)8-13(14)16/h2-5,7,11H,6,8-9H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde?
2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde has a molecular weight of 233.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde is sourced from PubChem (CID 14543427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).