tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane

C23H31NOSi — CID 87131799

IUPACtert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane
SMILES[2H]N1C([2H])([2H])[C@]2([2H])C([2H])([2H])[C@]2([2H])C([2H])([2H])[C@@]1([2H])CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H31NOSi/c1-23(2,3)26(21-10-6-4-7-11-21,22-12-8-5-9-13-22)25-17-20-15-18-14-19(18)16-24-20/h4-13,18-20,24H,14-17H2,1-3H3/t18-,19+,20+/m1/s1/i14D2,15D2,16D2,18D,19D,20D/hD
InChIKeyMCOWLVUQWGTNJE-UEFPNXESSA-N
MW375.65 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane

tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane (PubChem CID 87131799) has the molecular formula C23H31NOSi and a molecular weight of 375.65 g/mol. Its IUPAC name is tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane
PubChem CID87131799
Molecular FormulaC23H31NOSi
Molecular Weight375.65 g/mol
Exact Mass375.28
IUPAC Nametert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane
SMILES[2H]N1C([2H])([2H])[C@]2([2H])C([2H])([2H])[C@]2([2H])C([2H])([2H])[C@@]1([2H])CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H31NOSi/c1-23(2,3)26(21-10-6-4-7-11-21,22-12-8-5-9-13-22)25-17-20-15-18-14-19(18)16-24-20/h4-13,18-20,24H,14-17H2,1-3H3/t18-,19+,20+/m1/s1/i14D2,15D2,16D2,18D,19D,20D/hD
InChIKeyMCOWLVUQWGTNJE-UEFPNXESSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane (CID 87131799) is tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane is [2H]N1C([2H])([2H])[C@]2([2H])C([2H])([2H])[C@]2([2H])C([2H])([2H])[C@@]1([2H])CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane?
The InChIKey is MCOWLVUQWGTNJE-UEFPNXESSA-N. The full InChI is InChI=1S/C23H31NOSi/c1-23(2,3)26(21-10-6-4-7-11-21,22-12-8-5-9-13-22)25-17-20-15-18-14-19(18)16-24-20/h4-13,18-20,24H,14-17H2,1-3H3/t18-,19+,20+/m1/s1/i14D2,15D2,16D2,18D,19D,20D/hD.
What are the key properties of tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane?
tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane has a molecular weight of 375.65 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,4S,6R)-1,2,2,3,4,5,5,6,7,7-decadeuterio-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 87131799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).