tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate

C18H23NO5 — CID 11688567

IUPACtert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23NO5/c1-10(20)15-13(19-16(15)22)9-14(21)11-6-5-7-12(8-11)17(23)24-18(2,3)4/h5-8,10,13,15,20H,9H2,1-4H3,(H,19,22)/t10-,13-,15-/m1/s1
InChIKeyZIFSCLVZBYRNID-WDBKCZKBSA-N
MW333.38 g/mol
LogP1.71
Rot. Bonds5

About tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate

tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate (PubChem CID 11688567) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate
PubChem CID11688567
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nametert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23NO5/c1-10(20)15-13(19-16(15)22)9-14(21)11-6-5-7-12(8-11)17(23)24-18(2,3)4/h5-8,10,13,15,20H,9H2,1-4H3,(H,19,22)/t10-,13-,15-/m1/s1
InChIKeyZIFSCLVZBYRNID-WDBKCZKBSA-N
XLogP1.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate?
The IUPAC name of tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate (CID 11688567) is tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate.
What is the SMILES notation for tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate?
The canonical SMILES for tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate is C[C@@H](O)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate?
The InChIKey is ZIFSCLVZBYRNID-WDBKCZKBSA-N. The full InChI is InChI=1S/C18H23NO5/c1-10(20)15-13(19-16(15)22)9-14(21)11-6-5-7-12(8-11)17(23)24-18(2,3)4/h5-8,10,13,15,20H,9H2,1-4H3,(H,19,22)/t10-,13-,15-/m1/s1.
What are the key properties of tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate?
tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate has a molecular weight of 333.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate is sourced from PubChem (CID 11688567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).