tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate

C27H40N2O4Si — CID 142544378

IUPACtert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1
InChIInChI=1S/C27H40N2O4Si/c1-26(2,3)33-25(30)29-28-21-17-18-22(31-19-21)20-32-34(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,28H,17-20H2,1-6H3,(H,29,30)/t21-,22+/m1/s1
InChIKeySZDOZHLTROSTKG-YADHBBJMSA-N
MW484.71 g/mol
LogP4.14
Rot. Bonds7

About tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate

tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate (PubChem CID 142544378) has the molecular formula C27H40N2O4Si and a molecular weight of 484.71 g/mol. Its IUPAC name is tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate
PubChem CID142544378
Molecular FormulaC27H40N2O4Si
Molecular Weight484.71 g/mol
Exact Mass484.28
IUPAC Nametert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1
InChIInChI=1S/C27H40N2O4Si/c1-26(2,3)33-25(30)29-28-21-17-18-22(31-19-21)20-32-34(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,28H,17-20H2,1-6H3,(H,29,30)/t21-,22+/m1/s1
InChIKeySZDOZHLTROSTKG-YADHBBJMSA-N
XLogP4.14
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate (CID 142544378) is tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate is CC(C)(C)OC(=O)NN[C@@H]1CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1.
What is the InChIKey of tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate?
The InChIKey is SZDOZHLTROSTKG-YADHBBJMSA-N. The full InChI is InChI=1S/C27H40N2O4Si/c1-26(2,3)33-25(30)29-28-21-17-18-22(31-19-21)20-32-34(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,21-22,28H,17-20H2,1-6H3,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate?
tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate has a molecular weight of 484.71 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate is sourced from PubChem (CID 142544378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).