tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate

C14H21N3O2 — CID 175343955

IUPACtert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CC#N)C1CC#N
InChIInChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-10-4-5-11(6-8-15)12(17)7-9-16/h11-12H,4-7,10H2,1-3H3
InChIKeyDUHCRXXXSJUIBF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate

tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate (PubChem CID 175343955) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
PubChem CID175343955
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nametert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CC#N)C1CC#N
InChIInChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-10-4-5-11(6-8-15)12(17)7-9-16/h11-12H,4-7,10H2,1-3H3
InChIKeyDUHCRXXXSJUIBF-UHFFFAOYSA-N
XLogP2.83
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(cyanomethyl)-2-ethylpiperidine-1-carboxylate
CID 83848798
tert-butyl 2-(hydroxymethyl)-3-(2-methylpropyl)piperidine-1-carboxylate
CID 163245918
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
2-[2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 83851665
tert-butyl (2S,3R)-3-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11276298
tert-butyl 3-amino-2-(fluoromethyl)piperidine-1-carboxylate
CID 155895330
tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
CID 130156507
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
tert-butyl 2-ethoxypyrrolidine-1-carboxylate
CID 11171930
(2S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 57368640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate (CID 175343955) is tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CC#N)C1CC#N.
What is the InChIKey of tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is DUHCRXXXSJUIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-10-4-5-11(6-8-15)12(17)7-9-16/h11-12H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 175343955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).