tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate

C29H41NO4Si — CID 11454758

IUPACtert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1CC1CO1
InChIInChI=1S/C29H41NO4Si/c1-28(2,3)33-27(31)30-19-13-18-26(25(30)20-22-21-32-22)34-35(29(4,5)6,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25-26H,13,18-21H2,1-6H3/t22?,25?,26-/m0/s1
InChIKeyTXRQZXCHHKRJJD-BOPKNSRXSA-N
MW495.74 g/mol
LogP5.12
Rot. Bonds6

About tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate (PubChem CID 11454758) has the molecular formula C29H41NO4Si and a molecular weight of 495.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate
PubChem CID11454758
Molecular FormulaC29H41NO4Si
Molecular Weight495.74 g/mol
Exact Mass495.28
IUPAC Nametert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1CC1CO1
InChIInChI=1S/C29H41NO4Si/c1-28(2,3)33-27(31)30-19-13-18-26(25(30)20-22-21-32-22)34-35(29(4,5)6,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25-26H,13,18-21H2,1-6H3/t22?,25?,26-/m0/s1
InChIKeyTXRQZXCHHKRJJD-BOPKNSRXSA-N
XLogP5.12
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.74
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate (CID 11454758) is tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1CC1CO1.
What is the InChIKey of tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate?
The InChIKey is TXRQZXCHHKRJJD-BOPKNSRXSA-N. The full InChI is InChI=1S/C29H41NO4Si/c1-28(2,3)33-27(31)30-19-13-18-26(25(30)20-22-21-32-22)34-35(29(4,5)6,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25-26H,13,18-21H2,1-6H3/t22?,25?,26-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate has a molecular weight of 495.74 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(oxiran-2-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 11454758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).