tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate

C13H24N2O3Si — CID 86616804

IUPACtert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H](O[Si](C)(C)C)C1
InChIInChI=1S/C13H24N2O3Si/c1-13(2,3)17-12(16)15-8-10(7-14)11(9-15)18-19(4,5)6/h10-11H,8-9H2,1-6H3/t10-,11-/m1/s1
InChIKeyFAYWHLKQLBOLTR-GHMZBOCLSA-N
MW284.43 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate (PubChem CID 86616804) has the molecular formula C13H24N2O3Si and a molecular weight of 284.43 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate
PubChem CID86616804
Molecular FormulaC13H24N2O3Si
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Nametert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H](O[Si](C)(C)C)C1
InChIInChI=1S/C13H24N2O3Si/c1-13(2,3)17-12(16)15-8-10(7-14)11(9-15)18-19(4,5)6/h10-11H,8-9H2,1-6H3/t10-,11-/m1/s1
InChIKeyFAYWHLKQLBOLTR-GHMZBOCLSA-N
XLogP2.60
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate
CID 130667425
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-amino-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 171756063

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate (CID 86616804) is tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H](O[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate?
The InChIKey is FAYWHLKQLBOLTR-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24N2O3Si/c1-13(2,3)17-12(16)15-8-10(7-14)11(9-15)18-19(4,5)6/h10-11H,8-9H2,1-6H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate has a molecular weight of 284.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86616804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).