tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C16H32N2O2Si — CID 15484301

IUPACtert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCN1C[C@H]2C[C@@H](C1)[C@@H]([Si](C)(C)C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H32N2O2Si/c1-16(2,3)20-15(19)18-10-12-8-13(11-17(4)9-12)14(18)21(5,6)7/h12-14H,8-11H2,1-7H3/t12-,13+,14-/m1/s1
InChIKeyGPSWYHIRFLCBKL-HZSPNIEDSA-N
MW312.53 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 15484301) has the molecular formula C16H32N2O2Si and a molecular weight of 312.53 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID15484301
Molecular FormulaC16H32N2O2Si
Molecular Weight312.53 g/mol
Exact Mass312.22
IUPAC Nametert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCN1C[C@H]2C[C@@H](C1)[C@@H]([Si](C)(C)C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H32N2O2Si/c1-16(2,3)20-15(19)18-10-12-8-13(11-17(4)9-12)14(18)21(5,6)7/h12-14H,8-11H2,1-7H3/t12-,13+,14-/m1/s1
InChIKeyGPSWYHIRFLCBKL-HZSPNIEDSA-N
XLogP3.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxy]-2-trimethylsilylpyrrolidine-1-carboxylate
CID 135017071
tert-butyl 2-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123255292
tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 166056785
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129374850
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 15484301) is tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CN1C[C@H]2C[C@@H](C1)[C@@H]([Si](C)(C)C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is GPSWYHIRFLCBKL-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H32N2O2Si/c1-16(2,3)20-15(19)18-10-12-8-13(11-17(4)9-12)14(18)21(5,6)7/h12-14H,8-11H2,1-7H3/t12-,13+,14-/m1/s1.
What are the key properties of tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 312.53 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 15484301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).