4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid

C18H14BrNO5 — CID 10787379

IUPAC4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid
SMILESCC(=O)O[C@@H]1C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO5/c1-10(21)25-16-15(11-2-6-13(19)7-3-11)20(17(16)22)14-8-4-12(5-9-14)18(23)24/h2-9,15-16H,1H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyCHMCOOFUUMSIMH-HOTGVXAUSA-N
MW404.22 g/mol
LogP3.17
Rot. Bonds4

About 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid

4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid (PubChem CID 10787379) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid
PubChem CID10787379
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Name4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid
SMILESCC(=O)O[C@@H]1C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H14BrNO5/c1-10(21)25-16-15(11-2-6-13(19)7-3-11)20(17(16)22)14-8-4-12(5-9-14)18(23)24/h2-9,15-16H,1H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyCHMCOOFUUMSIMH-HOTGVXAUSA-N
XLogP3.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid (CID 10787379) is 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid is CC(=O)O[C@@H]1C(=O)N(c2ccc(C(=O)O)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid?
The InChIKey is CHMCOOFUUMSIMH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H14BrNO5/c1-10(21)25-16-15(11-2-6-13(19)7-3-11)20(17(16)22)14-8-4-12(5-9-14)18(23)24/h2-9,15-16H,1H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid?
4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid has a molecular weight of 404.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-acetyloxy-2-(4-bromophenyl)-4-oxoazetidin-1-yl]benzoic acid is sourced from PubChem (CID 10787379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).