tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate

C12H20N2O2 — CID 155905122

IUPACtert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC(C#N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-9-7-10(8-13)5-6-14(9)11(15)16-12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10?/m1/s1
InChIKeyXXKVWQNGTUSFSH-YHMJZVADSA-N
MW224.30 g/mol
LogP2.55
Rot. Bonds

About tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate

tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate (PubChem CID 155905122) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
PubChem CID155905122
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC(C#N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-9-7-10(8-13)5-6-14(9)11(15)16-12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10?/m1/s1
InChIKeyXXKVWQNGTUSFSH-YHMJZVADSA-N
XLogP2.55
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl 4-cyano-2-(2-methylpropyl)piperidine-1-carboxylate
CID 66732195
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
(2S)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69352248
(3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 20828625
(2S,3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 142170933
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2R,4R)-4-[(1-cyanocyclopentanecarbonyl)amino]-2-methylpiperidine-1-carboxylate
CID 100683081

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate (CID 155905122) is tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate is C[C@@H]1CC(C#N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate?
The InChIKey is XXKVWQNGTUSFSH-YHMJZVADSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9-7-10(8-13)5-6-14(9)11(15)16-12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10?/m1/s1.
What are the key properties of tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate?
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155905122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).