tert-butyl formate;piperidine-3-carbonitrile

C11H20N2O2 — CID 174775296

IUPACtert-butyl formate;piperidine-3-carbonitrile
SMILESCC(C)(C)OC=O.N#CC1CCCNC1
InChIInChI=1S/C6H10N2.C5H10O2/c7-4-6-2-1-3-8-5-6;1-5(2,3)7-4-6/h6,8H,1-3,5H2;4H,1-3H3
InChIKeyJBZMOMCUJOXDDB-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.47
Rot. Bonds1

About tert-butyl formate;piperidine-3-carbonitrile

tert-butyl formate;piperidine-3-carbonitrile (PubChem CID 174775296) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl formate;piperidine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl formate;piperidine-3-carbonitrile
PubChem CID174775296
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl formate;piperidine-3-carbonitrile
SMILESCC(C)(C)OC=O.N#CC1CCCNC1
InChIInChI=1S/C6H10N2.C5H10O2/c7-4-6-2-1-3-8-5-6;1-5(2,3)7-4-6/h6,8H,1-3,5H2;4H,1-3H3
InChIKeyJBZMOMCUJOXDDB-UHFFFAOYSA-N
XLogP1.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;(3R)-piperidin-3-ol
CID 158926595
piperidine-3-carbonitrile;hydrochloride
CID 53400639
tert-butyl formate;piperazine
CID 159581918
tert-butyl formate;(2S)-2-methylpiperazine
CID 158074462
tert-butyl formate;3-(2-methoxyethoxymethyl)piperidine
CID 174520004
tert-butyl formate;[(2S)-pyrrolidin-2-yl]methanamine
CID 174792425
tert-butyl formate;cyclononane
CID 174460222
tert-butyl formate;1-pyrrolidin-3-ylethanol
CID 175295526
bis(tert-butyl formate);pyrrolidine-3-carboxamide
CID 175304917
tert-butyl formate;piperidin-3-yl(pyridin-3-yl)methanone
CID 175290521
3-piperidin-3-ylprop-2-ynal
CID 117265475
tert-butyl formate;piperidin-4-ylmethanamine;hydrochloride
CID 174583212

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;piperidine-3-carbonitrile?
The IUPAC name of tert-butyl formate;piperidine-3-carbonitrile (CID 174775296) is tert-butyl formate;piperidine-3-carbonitrile.
What is the SMILES notation for tert-butyl formate;piperidine-3-carbonitrile?
The canonical SMILES for tert-butyl formate;piperidine-3-carbonitrile is CC(C)(C)OC=O.N#CC1CCCNC1.
What is the InChIKey of tert-butyl formate;piperidine-3-carbonitrile?
The InChIKey is JBZMOMCUJOXDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C5H10O2/c7-4-6-2-1-3-8-5-6;1-5(2,3)7-4-6/h6,8H,1-3,5H2;4H,1-3H3.
What are the key properties of tert-butyl formate;piperidine-3-carbonitrile?
tert-butyl formate;piperidine-3-carbonitrile has a molecular weight of 212.29 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;piperidine-3-carbonitrile is sourced from PubChem (CID 174775296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).