ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate

C21H32FNO4Si — CID 57048712

IUPACethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C21H32FNO4Si/c1-8-26-21(25)23-18(16-10-9-11-17(22)12-16)19(20(23)24)27-28(13(2)3,14(4)5)15(6)7/h9-15,18-19H,8H2,1-7H3/t18-,19+/m0/s1
InChIKeyUHQLCCJCMZILMW-RBUKOAKNSA-N
MW409.57 g/mol
LogP5.43
Rot. Bonds7

About ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate

ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate (PubChem CID 57048712) has the molecular formula C21H32FNO4Si and a molecular weight of 409.57 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
PubChem CID57048712
Molecular FormulaC21H32FNO4Si
Molecular Weight409.57 g/mol
Exact Mass409.21
IUPAC Nameethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C21H32FNO4Si/c1-8-26-21(25)23-18(16-10-9-11-17(22)12-16)19(20(23)24)27-28(13(2)3,14(4)5)15(6)7/h9-15,18-19H,8H2,1-7H3/t18-,19+/m0/s1
InChIKeyUHQLCCJCMZILMW-RBUKOAKNSA-N
XLogP5.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate (CID 57048712) is ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate is CCOC(=O)N1C(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1c1cccc(F)c1.
What is the InChIKey of ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?
The InChIKey is UHQLCCJCMZILMW-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H32FNO4Si/c1-8-26-21(25)23-18(16-10-9-11-17(22)12-16)19(20(23)24)27-28(13(2)3,14(4)5)15(6)7/h9-15,18-19H,8H2,1-7H3/t18-,19+/m0/s1.
What are the key properties of ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?
ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(3-fluorophenyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate is sourced from PubChem (CID 57048712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).