[(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate

C14H16FNO4 — CID 70441203

IUPAC[(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate
SMILESCOc1ccc([C@@H]2[C@@H](CCF)C(=O)N2OC(C)=O)cc1
InChIInChI=1S/C14H16FNO4/c1-9(17)20-16-13(12(7-8-15)14(16)18)10-3-5-11(19-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyZYBNVFPWTNXZDY-CHWSQXEVSA-N
MW281.28 g/mol
LogP2.03
Rot. Bonds5

About [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate

[(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate (PubChem CID 70441203) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate
PubChem CID70441203
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name[(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate
SMILESCOc1ccc([C@@H]2[C@@H](CCF)C(=O)N2OC(C)=O)cc1
InChIInChI=1S/C14H16FNO4/c1-9(17)20-16-13(12(7-8-15)14(16)18)10-3-5-11(19-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyZYBNVFPWTNXZDY-CHWSQXEVSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Ethyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 2803369
beta-[(Cyclohexylcarbonyl)amino]-4-methoxybenzenepropanoic acid
CID 3239143
Ethyl 5-hydroxy-3-(4-methoxyphenyl)-2-methyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate
CID 2766901
1-Butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 4961796
N-[1-(4-Butoxy-phenyl)-2-methyl-propyl]-N-hydroxy-acetamide
CID 14156781
1-((4-Methoxyphenyl)methyl)-3,3-dimethyl-4-phenylazetidin-2-one
CID 13120085
1-Butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4883004
3-(4-Methoxyphenyl)-2-methyl-4-methylidene-1,2-oxazolidin-5-one
CID 44408646
(3R,4S)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropyl)azetidin-2-one
CID 10597956
(3R,4S)-4-(4-methoxyphenyl)-1-methyl-3-(3-phenylpropyl)azetidin-2-one
CID 10614850
(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-prop-2-enylazetidin-2-one
CID 10640545
(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10661553

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate?
The IUPAC name of [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate (CID 70441203) is [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate.
What is the SMILES notation for [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate?
The canonical SMILES for [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate is COc1ccc([C@@H]2[C@@H](CCF)C(=O)N2OC(C)=O)cc1.
What is the InChIKey of [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate?
The InChIKey is ZYBNVFPWTNXZDY-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-9(17)20-16-13(12(7-8-15)14(16)18)10-3-5-11(19-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate?
[(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate has a molecular weight of 281.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2-fluoroethyl)-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl] acetate is sourced from PubChem (CID 70441203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).