tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate

C13H22N2O2 — CID 178097443

IUPACtert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)C1C#N
InChIInChI=1S/C13H22N2O2/c1-9-7-15(8-10(2)11(9)6-14)12(16)17-13(3,4)5/h9-11H,7-8H2,1-5H3/t9-,10+,11?
InChIKeyQNACYMZJWWJLRQ-ZACCUICWSA-N
MW238.33 g/mol
LogP2.65
Rot. Bonds

About tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate

tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate (PubChem CID 178097443) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
PubChem CID178097443
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)C1C#N
InChIInChI=1S/C13H22N2O2/c1-9-7-15(8-10(2)11(9)6-14)12(16)17-13(3,4)5/h9-11H,7-8H2,1-5H3/t9-,10+,11?
InChIKeyQNACYMZJWWJLRQ-ZACCUICWSA-N
XLogP2.65
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate
CID 130667425
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
CID 135392721

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate (CID 178097443) is tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)C1C#N.
What is the InChIKey of tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate?
The InChIKey is QNACYMZJWWJLRQ-ZACCUICWSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9-7-15(8-10(2)11(9)6-14)12(16)17-13(3,4)5/h9-11H,7-8H2,1-5H3/t9-,10+,11?.
What are the key properties of tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate?
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 178097443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).