tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate

C16H31NO3Si — CID 53306128

IUPACtert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H31NO3Si/c1-15(2,3)19-14(18)17-10-11-9-12(17)13(11)20-21(7,8)16(4,5)6/h11-13H,9-10H2,1-8H3/t11-,12-,13+/m0/s1
InChIKeyAGIBKZFKCWQRDJ-RWMBFGLXSA-N
MW313.51 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 53306128) has the molecular formula C16H31NO3Si and a molecular weight of 313.51 g/mol. Its IUPAC name is tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID53306128
Molecular FormulaC16H31NO3Si
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Nametert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H31NO3Si/c1-15(2,3)19-14(18)17-10-11-9-12(17)13(11)20-21(7,8)16(4,5)6/h11-13H,9-10H2,1-8H3/t11-,12-,13+/m0/s1
InChIKeyAGIBKZFKCWQRDJ-RWMBFGLXSA-N
XLogP4.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.02
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

tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 18657897
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethylazetidin-3-yl)pyrrolidine-1-carboxylate
CID 18657890
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl (4R)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate
CID 10576852
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-1-ethylpyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10787067
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2S,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methyl-2-oxopiperidin-4-yl)pyrrolidine-1-carboxylate
CID 10645376

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 53306128) is tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is AGIBKZFKCWQRDJ-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H31NO3Si/c1-15(2,3)19-14(18)17-10-11-9-12(17)13(11)20-21(7,8)16(4,5)6/h11-13H,9-10H2,1-8H3/t11-,12-,13+/m0/s1.
What are the key properties of tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 313.51 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 53306128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).