[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C30H40F3NO5Si — CID 10507452

IUPAC[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@]1([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H40F3NO5Si/c1-9-28(21(2)39-40(7,8)27(3,4)5)24(25(35)34(28)20-22-16-12-10-13-17-22)38-26(36)29(37-6,30(31,32)33)23-18-14-11-15-19-23/h10-19,21,24H,9,20H2,1-8H3/t21-,24+,28+,29+/m0/s1
InChIKeyJXRNOPPUGWMIHW-AGLJVPFOSA-N
MW579.73 g/mol
LogP6.60
Rot. Bonds10

About [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10507452) has the molecular formula C30H40F3NO5Si and a molecular weight of 579.73 g/mol. Its IUPAC name is [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10507452
Molecular FormulaC30H40F3NO5Si
Molecular Weight579.73 g/mol
Exact Mass579.26
IUPAC Name[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCC[C@@]1([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C(=O)N1Cc1ccccc1
InChIInChI=1S/C30H40F3NO5Si/c1-9-28(21(2)39-40(7,8)27(3,4)5)24(25(35)34(28)20-22-16-12-10-13-17-22)38-26(36)29(37-6,30(31,32)33)23-18-14-11-15-19-23/h10-19,21,24H,9,20H2,1-8H3/t21-,24+,28+,29+/m0/s1
InChIKeyJXRNOPPUGWMIHW-AGLJVPFOSA-N
XLogP6.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10507452) is [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC[C@@]1([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)C(=O)N1Cc1ccccc1.
What is the InChIKey of [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is JXRNOPPUGWMIHW-AGLJVPFOSA-N. The full InChI is InChI=1S/C30H40F3NO5Si/c1-9-28(21(2)39-40(7,8)27(3,4)5)24(25(35)34(28)20-22-16-12-10-13-17-22)38-26(36)29(37-6,30(31,32)33)23-18-14-11-15-19-23/h10-19,21,24H,9,20H2,1-8H3/t21-,24+,28+,29+/m0/s1.
What are the key properties of [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 579.73 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethyl-4-oxoazetidin-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10507452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).