tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate

C20H28N2O4 — CID 10594689

IUPACtert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]1[C@H](O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(25)21-12-8-7-11-15(21)16-17(23)18(24)22(16)13-14-9-5-4-6-10-14/h4-6,9-10,15-17,23H,7-8,11-13H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyYYZBLMLIVGKHMJ-BBWFWOEESA-N
MW360.45 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate (PubChem CID 10594689) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate
PubChem CID10594689
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]1[C@H](O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-20(2,3)26-19(25)21-12-8-7-11-15(21)16-17(23)18(24)22(16)13-14-9-5-4-6-10-14/h4-6,9-10,15-17,23H,7-8,11-13H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyYYZBLMLIVGKHMJ-BBWFWOEESA-N
XLogP2.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate (CID 10594689) is tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]1[C@H](O)C(=O)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate?
The InChIKey is YYZBLMLIVGKHMJ-BBWFWOEESA-N. The full InChI is InChI=1S/C20H28N2O4/c1-20(2,3)26-19(25)21-12-8-7-11-15(21)16-17(23)18(24)22(16)13-14-9-5-4-6-10-14/h4-6,9-10,15-17,23H,7-8,11-13H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R,3S)-1-benzyl-3-hydroxy-4-oxoazetidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10594689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).