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

C31H61NO4Si — CID 57382031

IUPACtert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCC[C@@H](CC[C@@H]1CCCC[C@]12CCC(CO)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H61NO4Si/c1-11-12-16-28(36-37(23(2)3,24(4)5)25(6)7)18-17-26-15-13-14-20-31(26)21-19-27(22-33)32(31)29(34)35-30(8,9)10/h23-28,33H,11-22H2,1-10H3/t26-,27?,28-,31-/m0/s1
InChIKeyCCYOGVXZDGUUNW-QHCUWBRKSA-N
MW539.92 g/mol
LogP8.84
Rot. Bonds12

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

tert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 57382031) has the molecular formula C31H61NO4Si and a molecular weight of 539.92 g/mol. Its IUPAC name is tert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID57382031
Molecular FormulaC31H61NO4Si
Molecular Weight539.92 g/mol
Exact Mass539.44
IUPAC Nametert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCC[C@@H](CC[C@@H]1CCCC[C@]12CCC(CO)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H61NO4Si/c1-11-12-16-28(36-37(23(2)3,24(4)5)25(6)7)18-17-26-15-13-14-20-31(26)21-19-27(22-33)32(31)29(34)35-30(8,9)10/h23-28,33H,11-22H2,1-10H3/t26-,27?,28-,31-/m0/s1
InChIKeyCCYOGVXZDGUUNW-QHCUWBRKSA-N
XLogP8.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.92
LogP ≤ 58.84
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 tert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate (CID 57382031) is tert-butyl (5S,6S)-2-(hydroxymethyl)-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)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate is CCCC[C@@H](CC[C@@H]1CCCC[C@]12CCC(CO)N2C(=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)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is CCYOGVXZDGUUNW-QHCUWBRKSA-N. The full InChI is InChI=1S/C31H61NO4Si/c1-11-12-16-28(36-37(23(2)3,24(4)5)25(6)7)18-17-26-15-13-14-20-31(26)21-19-27(22-33)32(31)29(34)35-30(8,9)10/h23-28,33H,11-22H2,1-10H3/t26-,27?,28-,31-/m0/s1.
What are the key properties of tert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 539.92 g/mol, XLogP of 8.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6S)-2-(hydroxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 57382031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).