tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate

C12H21N3O2 — CID 130590170

IUPACtert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1(N)C#N
InChIInChI=1S/C12H21N3O2/c1-9-7-15(6-5-12(9,14)8-13)10(16)17-11(2,3)4/h9H,5-7,14H2,1-4H3
InChIKeyNZYARUVJKPPVIN-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.48
Rot. Bonds

About tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate

tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate (PubChem CID 130590170) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate
PubChem CID130590170
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1(N)C#N
InChIInChI=1S/C12H21N3O2/c1-9-7-15(6-5-12(9,14)8-13)10(16)17-11(2,3)4/h9H,5-7,14H2,1-4H3
InChIKeyNZYARUVJKPPVIN-UHFFFAOYSA-N
XLogP1.48
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 9-amino-5-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893864
tert-butyl 5-methyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131391492
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate
CID 124523450
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
CID 167458306
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634412
tert-butyl 4-formyl-3-methyl-4-prop-2-enylpiperidine-1-carboxylate
CID 176829864

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate (CID 130590170) is tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1(N)C#N.
What is the InChIKey of tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate?
The InChIKey is NZYARUVJKPPVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9-7-15(6-5-12(9,14)8-13)10(16)17-11(2,3)4/h9H,5-7,14H2,1-4H3.
What are the key properties of tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate?
tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-4-cyano-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 130590170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).