(3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one

C24H28FNO7 — CID 139993045

IUPAC(3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)N1c1ccccc1
InChIInChI=1S/C24H28FNO7/c25-14-8-6-13(7-9-14)17(28)11-10-16-19(26(24(16)32)15-4-2-1-3-5-15)23-22(31)21(30)20(29)18(12-27)33-23/h1-9,16-23,27-31H,10-12H2/t16-,17+,18-,19-,20-,21+,22?,23+/m1/s1
InChIKeyMRWZJQZYGDHNQT-HVBYQKRWSA-N
MW461.49 g/mol
LogP0.51
Rot. Bonds7

About (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one

(3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one (PubChem CID 139993045) has the molecular formula C24H28FNO7 and a molecular weight of 461.49 g/mol. Its IUPAC name is (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one
PubChem CID139993045
Molecular FormulaC24H28FNO7
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name(3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)N1c1ccccc1
InChIInChI=1S/C24H28FNO7/c25-14-8-6-13(7-9-14)17(28)11-10-16-19(26(24(16)32)15-4-2-1-3-5-15)23-22(31)21(30)20(29)18(12-27)33-23/h1-9,16-23,27-31H,10-12H2/t16-,17+,18-,19-,20-,21+,22?,23+/m1/s1
InChIKeyMRWZJQZYGDHNQT-HVBYQKRWSA-N
XLogP0.51
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one?
The IUPAC name of (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one (CID 139993045) is (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one?
The canonical SMILES for (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)N1c1ccccc1.
What is the InChIKey of (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one?
The InChIKey is MRWZJQZYGDHNQT-HVBYQKRWSA-N. The full InChI is InChI=1S/C24H28FNO7/c25-14-8-6-13(7-9-14)17(28)11-10-16-19(26(24(16)32)15-4-2-1-3-5-15)23-22(31)21(30)20(29)18(12-27)33-23/h1-9,16-23,27-31H,10-12H2/t16-,17+,18-,19-,20-,21+,22?,23+/m1/s1.
What are the key properties of (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one?
(3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one has a molecular weight of 461.49 g/mol, XLogP of 0.51, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]azetidin-2-one is sourced from PubChem (CID 139993045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).