azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate

C16H21NO3 — CID 166691236

IUPACazetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate
SMILESCC(C)c1ccccc1C(CC=O)C(=O)ON1CCC1
InChIInChI=1S/C16H21NO3/c1-12(2)13-6-3-4-7-14(13)15(8-11-18)16(19)20-17-9-5-10-17/h3-4,6-7,11-12,15H,5,8-10H2,1-2H3
InChIKeyCAKDGUGAEBWTDT-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.65
Rot. Bonds6

About azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate

azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate (PubChem CID 166691236) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate.

Molecular Properties

Compound Nameazetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate
PubChem CID166691236
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameazetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate
SMILESCC(C)c1ccccc1C(CC=O)C(=O)ON1CCC1
InChIInChI=1S/C16H21NO3/c1-12(2)13-6-3-4-7-14(13)15(8-11-18)16(19)20-17-9-5-10-17/h3-4,6-7,11-12,15H,5,8-10H2,1-2H3
InChIKeyCAKDGUGAEBWTDT-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azetidin-1-yl 2,2-difluoro-4-oxo-3-(2-propan-2-ylphenyl)butanoate
CID 166691348
2-(2-aminophenyl)-4-oxobutanoic acid
CID 54229707
acetyl 4-oxo-2-phenylbutaneperoxoate
CID 142664456
3-[2-(1-methylazepan-4-yl)phenyl]butanal
CID 117402999
[4-(3-oxo-1-phenylpropyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 18442924
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
N-[2,6-di(propan-2-yl)phenyl]-3-(4-formylpiperazin-1-yl)propanamide
CID 109018076
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
(azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate
CID 166691297
4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
CID 109017912
octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate
CID 162355724
2-(2-aminophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 140971156

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate?
The IUPAC name of azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate (CID 166691236) is azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate.
What is the SMILES notation for azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate?
The canonical SMILES for azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate is CC(C)c1ccccc1C(CC=O)C(=O)ON1CCC1.
What is the InChIKey of azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate?
The InChIKey is CAKDGUGAEBWTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)13-6-3-4-7-14(13)15(8-11-18)16(19)20-17-9-5-10-17/h3-4,6-7,11-12,15H,5,8-10H2,1-2H3.
What are the key properties of azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate?
azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate has a molecular weight of 275.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl 4-oxo-2-(2-propan-2-ylphenyl)butanoate is sourced from PubChem (CID 166691236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).