benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate

C25H33FN2O4Si — CID 165142208

IUPACbenzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C1
InChIInChI=1S/C25H33FN2O4Si/c1-33(2,3)16-15-31-24(29)27-20-13-14-28(23(17-20)21-11-7-8-12-22(21)26)25(30)32-18-19-9-5-4-6-10-19/h4-12,20,23H,13-18H2,1-3H3,(H,27,29)/t20-,23+/m1/s1
InChIKeyJCZXCFORQJQRDT-OFNKIYASSA-N
MW472.63 g/mol
LogP5.73
Rot. Bonds7

About benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate

benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 165142208) has the molecular formula C25H33FN2O4Si and a molecular weight of 472.63 g/mol. Its IUPAC name is benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID165142208
Molecular FormulaC25H33FN2O4Si
Molecular Weight472.63 g/mol
Exact Mass472.22
IUPAC Namebenzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOC(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C1
InChIInChI=1S/C25H33FN2O4Si/c1-33(2,3)16-15-31-24(29)27-20-13-14-28(23(17-20)21-11-7-8-12-22(21)26)25(30)32-18-19-9-5-4-6-10-19/h4-12,20,23H,13-18H2,1-3H3,(H,27,29)/t20-,23+/m1/s1
InChIKeyJCZXCFORQJQRDT-OFNKIYASSA-N
XLogP5.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.73
H-Bond Donors ≤ 51
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 (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate (CID 165142208) is benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate is C[Si](C)(C)CCOC(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C1.
What is the InChIKey of benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is JCZXCFORQJQRDT-OFNKIYASSA-N. The full InChI is InChI=1S/C25H33FN2O4Si/c1-33(2,3)16-15-31-24(29)27-20-13-14-28(23(17-20)21-11-7-8-12-22(21)26)25(30)32-18-19-9-5-4-6-10-19/h4-12,20,23H,13-18H2,1-3H3,(H,27,29)/t20-,23+/m1/s1.
What are the key properties of benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate?
benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-(2-fluorophenyl)-4-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 165142208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).