[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate

C19H18FNO3 — CID 54404582

IUPAC[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(C(C)c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-12(14-6-4-3-5-7-14)21-17(15-8-10-16(20)11-9-15)18(19(21)23)24-13(2)22/h3-12,17-18H,1-2H3/t12?,17?,18-/m0/s1
InChIKeyVPTVQNGRUBGVFD-WQHGFJKVSA-N
MW327.36 g/mol
LogP3.40
Rot. Bonds4

About [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate

[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate (PubChem CID 54404582) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
PubChem CID54404582
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(C(C)c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-12(14-6-4-3-5-7-14)21-17(15-8-10-16(20)11-9-15)18(19(21)23)24-13(2)22/h3-12,17-18H,1-2H3/t12?,17?,18-/m0/s1
InChIKeyVPTVQNGRUBGVFD-WQHGFJKVSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
[2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-3-yl] 2-methylpropanoate
CID 67705047
4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
CID 54101496
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 10597583
(2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl) acetate
CID 102273828
[(3S,4S)-2-oxo-4-phenyl-1-phenylsulfanylazetidin-3-yl] acetate
CID 102078289
methyl 2-(3-acetyloxy-2-oxo-4-phenylazetidin-1-yl)-3-[(2-methylpropan-2-yl)oxy-diphenylsilyl]oxybutanoate
CID 19090357
4-[2-hydroxy-4-oxo-1-(1-phenylethyl)azetidin-3-yl]benzonitrile
CID 21219514
4-hydroxy-1-(1-phenylethyl)-3-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 21219501
3-(4-fluorophenyl)-4-[(1R)-1-phenylethyl]morpholin-2-ol
CID 174656457
[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 72713131
methyl 4-[(2S,3S)-3-acetyloxy-4-oxo-1-phenylsulfanylazetidin-2-yl]benzoate
CID 102078294

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate?
The IUPAC name of [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate (CID 54404582) is [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate.
What is the SMILES notation for [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate?
The canonical SMILES for [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(C(C)c2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate?
The InChIKey is VPTVQNGRUBGVFD-WQHGFJKVSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-12(14-6-4-3-5-7-14)21-17(15-8-10-16(20)11-9-15)18(19(21)23)24-13(2)22/h3-12,17-18H,1-2H3/t12?,17?,18-/m0/s1.
What are the key properties of [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate?
[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate has a molecular weight of 327.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate is sourced from PubChem (CID 54404582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).