benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate

C29H32F3NO4Si — CID 101074677

IUPACbenzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate
SMILESC[Si](C)(C)OC1(C(F)(F)F)OC[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIInChI=1S/C29H32F3NO4Si/c1-38(2,3)37-28(29(30,31)32)26(19-22-13-7-4-8-14-22)33(25(21-36-28)24-17-11-6-12-18-24)27(34)35-20-23-15-9-5-10-16-23/h4-18,25-26H,19-21H2,1-3H3/t25-,26?,28?/m1/s1
InChIKeyCODJCOPHUKBJFJ-DIXXZCBKSA-N
MW543.66 g/mol
LogP7.12
Rot. Bonds7

About benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate

benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate (PubChem CID 101074677) has the molecular formula C29H32F3NO4Si and a molecular weight of 543.66 g/mol. Its IUPAC name is benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate
PubChem CID101074677
Molecular FormulaC29H32F3NO4Si
Molecular Weight543.66 g/mol
Exact Mass543.21
IUPAC Namebenzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate
SMILESC[Si](C)(C)OC1(C(F)(F)F)OC[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIInChI=1S/C29H32F3NO4Si/c1-38(2,3)37-28(29(30,31)32)26(19-22-13-7-4-8-14-22)33(25(21-36-28)24-17-11-6-12-18-24)27(34)35-20-23-15-9-5-10-16-23/h4-18,25-26H,19-21H2,1-3H3/t25-,26?,28?/m1/s1
InChIKeyCODJCOPHUKBJFJ-DIXXZCBKSA-N
XLogP7.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 57.12
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 benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate?
The IUPAC name of benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate (CID 101074677) is benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate.
What is the SMILES notation for benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate?
The canonical SMILES for benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate is C[Si](C)(C)OC1(C(F)(F)F)OC[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)C1Cc1ccccc1.
What is the InChIKey of benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate?
The InChIKey is CODJCOPHUKBJFJ-DIXXZCBKSA-N. The full InChI is InChI=1S/C29H32F3NO4Si/c1-38(2,3)37-28(29(30,31)32)26(19-22-13-7-4-8-14-22)33(25(21-36-28)24-17-11-6-12-18-24)27(34)35-20-23-15-9-5-10-16-23/h4-18,25-26H,19-21H2,1-3H3/t25-,26?,28?/m1/s1.
What are the key properties of benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate?
benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate has a molecular weight of 543.66 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate is sourced from PubChem (CID 101074677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).