tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate

C29H39NO5Si — CID 23727392

IUPACtert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(CCCO2)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H39NO5Si/c1-27(2,3)35-26(32)30-22(20-29(25(30)31)18-13-19-33-29)21-34-36(28(4,5)6,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22H,13,18-21H2,1-6H3/t22-,29-/m0/s1
InChIKeyZQVBHYAPILKZHL-ZTOMLWHTSA-N
MW509.72 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate

tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 23727392) has the molecular formula C29H39NO5Si and a molecular weight of 509.72 g/mol. Its IUPAC name is tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID23727392
Molecular FormulaC29H39NO5Si
Molecular Weight509.72 g/mol
Exact Mass509.26
IUPAC Nametert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@]2(CCCO2)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H39NO5Si/c1-27(2,3)35-26(32)30-22(20-29(25(30)31)18-13-19-33-29)21-34-36(28(4,5)6,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22H,13,18-21H2,1-6H3/t22-,29-/m0/s1
InChIKeyZQVBHYAPILKZHL-ZTOMLWHTSA-N
XLogP4.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate (CID 23727392) is tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@]2(CCCO2)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is ZQVBHYAPILKZHL-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H39NO5Si/c1-27(2,3)35-26(32)30-22(20-29(25(30)31)18-13-19-33-29)21-34-36(28(4,5)6,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22H,13,18-21H2,1-6H3/t22-,29-/m0/s1.
What are the key properties of tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate?
tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 509.72 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-oxo-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 23727392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).