3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid

C21H20FNO4 — CID 131982550

IUPAC3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid
SMILESC=CCOc1ccc([C@@H]2[C@@H](CCC(=O)O)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO4/c1-2-13-27-17-9-3-14(4-10-17)20-18(11-12-19(24)25)21(26)23(20)16-7-5-15(22)6-8-16/h2-10,18,20H,1,11-13H2,(H,24,25)/t18-,20-/m1/s1
InChIKeyHUSMDMRNQIZPGE-UYAOXDASSA-N
MW369.39 g/mol
LogP3.96
Rot. Bonds8

About 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid

3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid (PubChem CID 131982550) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid
PubChem CID131982550
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid
SMILESC=CCOc1ccc([C@@H]2[C@@H](CCC(=O)O)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO4/c1-2-13-27-17-9-3-14(4-10-17)20-18(11-12-19(24)25)21(26)23(20)16-7-5-15(22)6-8-16/h2-10,18,20H,1,11-13H2,(H,24,25)/t18-,20-/m1/s1
InChIKeyHUSMDMRNQIZPGE-UYAOXDASSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid (CID 131982550) is 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid is C=CCOc1ccc([C@@H]2[C@@H](CCC(=O)O)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid?
The InChIKey is HUSMDMRNQIZPGE-UYAOXDASSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-2-13-27-17-9-3-14(4-10-17)20-18(11-12-19(24)25)21(26)23(20)16-7-5-15(22)6-8-16/h2-10,18,20H,1,11-13H2,(H,24,25)/t18-,20-/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid has a molecular weight of 369.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 131982550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).