tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile

C13H24N2O2 — CID 158247300

IUPACtert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile
SMILESCC(C)(C)OC=O.CC1(CC#N)CCNCC1
InChIInChI=1S/C8H14N2.C5H10O2/c1-8(2-5-9)3-6-10-7-4-8;1-5(2,3)7-4-6/h10H,2-4,6-7H2,1H3;4H,1-3H3
InChIKeyGGGWWXZFMJNGCI-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile

tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile (PubChem CID 158247300) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile.

Molecular Properties

Compound Nametert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile
PubChem CID158247300
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile
SMILESCC(C)(C)OC=O.CC1(CC#N)CCNCC1
InChIInChI=1S/C8H14N2.C5H10O2/c1-8(2-5-9)3-6-10-7-4-8;1-5(2,3)7-4-6/h10H,2-4,6-7H2,1H3;4H,1-3H3
InChIKeyGGGWWXZFMJNGCI-UHFFFAOYSA-N
XLogP2.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.25
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

ethane;2-(4-methylpiperidin-4-yl)acetonitrile
CID 144903240
tert-butyl formate;piperazine
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(4-aminopiperidin-4-yl)methanol;tert-butyl formate
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tert-butyl formate;3-[4-(4-chlorophenyl)piperidin-4-yl]propanenitrile
CID 174799119
tert-butyl formate;3-methylpyrrolidin-3-amine
CID 174689676
tert-butyl formate;4-(3-hydroxypropyl)piperidin-4-ol
CID 174761865
tert-butyl formate;carbamic acid;piperazine
CID 174978332
(4-benzylpiperidin-4-yl)methanol;tert-butyl formate
CID 174826252
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl formate;4-(trifluoromethyl)piperidin-4-ol
CID 174428984
tert-butyl formate;[(2S)-piperazin-2-yl]methanol
CID 159575377
tert-butyl formate;piperidine-3-carbonitrile
CID 174775296

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile?
The IUPAC name of tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile (CID 158247300) is tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile.
What is the SMILES notation for tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile?
The canonical SMILES for tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile is CC(C)(C)OC=O.CC1(CC#N)CCNCC1.
What is the InChIKey of tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile?
The InChIKey is GGGWWXZFMJNGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C5H10O2/c1-8(2-5-9)3-6-10-7-4-8;1-5(2,3)7-4-6/h10H,2-4,6-7H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile?
tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile has a molecular weight of 240.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-(4-methylpiperidin-4-yl)acetonitrile is sourced from PubChem (CID 158247300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).