tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate

C31H44N2O4Si — CID 11455458

IUPACtert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H]2CCC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1=O
InChIInChI=1S/C31H44N2O4Si/c1-30(2,3)37-29(35)32-27-21-20-23-14-13-15-24(33(23)28(27)34)22-36-38(31(4,5)6,25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,23-24,27H,13-15,20-22H2,1-6H3,(H,32,35)/t23-,24+,27+/m1/s1
InChIKeyHNAFZVJBXVITRT-DXBVXKBHSA-N
MW536.79 g/mol
LogP5.00
Rot. Bonds6

About tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate

tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate (PubChem CID 11455458) has the molecular formula C31H44N2O4Si and a molecular weight of 536.79 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
PubChem CID11455458
Molecular FormulaC31H44N2O4Si
Molecular Weight536.79 g/mol
Exact Mass536.31
IUPAC Nametert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H]2CCC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1=O
InChIInChI=1S/C31H44N2O4Si/c1-30(2,3)37-29(35)32-27-21-20-23-14-13-15-24(33(23)28(27)34)22-36-38(31(4,5)6,25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,23-24,27H,13-15,20-22H2,1-6H3,(H,32,35)/t23-,24+,27+/m1/s1
InChIKeyHNAFZVJBXVITRT-DXBVXKBHSA-N
XLogP5.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.79
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate (CID 11455458) is tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H]2CCC[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
The InChIKey is HNAFZVJBXVITRT-DXBVXKBHSA-N. The full InChI is InChI=1S/C31H44N2O4Si/c1-30(2,3)37-29(35)32-27-21-20-23-14-13-15-24(33(23)28(27)34)22-36-38(31(4,5)6,25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,23-24,27H,13-15,20-22H2,1-6H3,(H,32,35)/t23-,24+,27+/m1/s1.
What are the key properties of tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate?
tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate has a molecular weight of 536.79 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate is sourced from PubChem (CID 11455458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).