tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate

C30H59NO3Si — CID 46894319

IUPACtert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCC[C@@H](CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H59NO3Si/c1-11-12-17-27(34-35(23(2)3,24(4)5)25(6)7)19-18-26-16-13-14-20-30(26)21-15-22-31(30)28(32)33-29(8,9)10/h23-27H,11-22H2,1-10H3/t26-,27-,30-/m0/s1
InChIKeyGSFIAOLJCGWVFS-VWYPKUQYSA-N
MW509.89 g/mol
LogP9.48
Rot. Bonds11

About tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 46894319) has the molecular formula C30H59NO3Si and a molecular weight of 509.89 g/mol. Its IUPAC name is tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID46894319
Molecular FormulaC30H59NO3Si
Molecular Weight509.89 g/mol
Exact Mass509.43
IUPAC Nametert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCC[C@@H](CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H59NO3Si/c1-11-12-17-27(34-35(23(2)3,24(4)5)25(6)7)19-18-26-16-13-14-20-30(26)21-15-22-31(30)28(32)33-29(8,9)10/h23-27H,11-22H2,1-10H3/t26-,27-,30-/m0/s1
InChIKeyGSFIAOLJCGWVFS-VWYPKUQYSA-N
XLogP9.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.89
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate (CID 46894319) is tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate is CCCC[C@@H](CC[C@@H]1CCCC[C@]12CCCN2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is GSFIAOLJCGWVFS-VWYPKUQYSA-N. The full InChI is InChI=1S/C30H59NO3Si/c1-11-12-17-27(34-35(23(2)3,24(4)5)25(6)7)19-18-26-16-13-14-20-30(26)21-15-22-31(30)28(32)33-29(8,9)10/h23-27H,11-22H2,1-10H3/t26-,27-,30-/m0/s1.
What are the key properties of tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 509.89 g/mol, XLogP of 9.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6S)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 46894319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).