tert-butyl formate;2-methylpiperidin-4-one

C11H21NO3 — CID 158709140

IUPACtert-butyl formate;2-methylpiperidin-4-one
SMILESCC(C)(C)OC=O.CC1CC(=O)CCN1
InChIInChI=1S/C6H11NO.C5H10O2/c1-5-4-6(8)2-3-7-5;1-5(2,3)7-4-6/h5,7H,2-4H2,1H3;4H,1-3H3
InChIKeyIIMORBXEHONULX-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.29
Rot. Bonds1

About tert-butyl formate;2-methylpiperidin-4-one

tert-butyl formate;2-methylpiperidin-4-one (PubChem CID 158709140) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl formate;2-methylpiperidin-4-one.

Molecular Properties

Compound Nametert-butyl formate;2-methylpiperidin-4-one
PubChem CID158709140
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl formate;2-methylpiperidin-4-one
SMILESCC(C)(C)OC=O.CC1CC(=O)CCN1
InChIInChI=1S/C6H11NO.C5H10O2/c1-5-4-6(8)2-3-7-5;1-5(2,3)7-4-6/h5,7H,2-4H2,1H3;4H,1-3H3
InChIKeyIIMORBXEHONULX-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.29
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;(2S)-2-methylpiperazine
CID 158074462
tert-butyl formate;piperazine
CID 159581918
azepan-3-one;tert-butyl formate
CID 158044992
2-methylazepan-4-one;hydrochloride
CID 164872779
(2R)-2-tert-butylpiperidin-4-one
CID 86332731
5-bromoazepan-4-one;tert-butyl formate
CID 159951775
tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane
CID 174934181
tert-butyl formate;cyclononane
CID 174460222
tert-butyl formate;ethane
CID 175326717
tert-butyl formate;3-methylidenepyrrolidine
CID 160570401
tert-butyl formate;2,6-dimethylpiperidin-4-ol
CID 174682531
tert-butyl formate;4-ethynyl-2-methylpyrrolidine
CID 174782211

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-methylpiperidin-4-one?
The IUPAC name of tert-butyl formate;2-methylpiperidin-4-one (CID 158709140) is tert-butyl formate;2-methylpiperidin-4-one.
What is the SMILES notation for tert-butyl formate;2-methylpiperidin-4-one?
The canonical SMILES for tert-butyl formate;2-methylpiperidin-4-one is CC(C)(C)OC=O.CC1CC(=O)CCN1.
What is the InChIKey of tert-butyl formate;2-methylpiperidin-4-one?
The InChIKey is IIMORBXEHONULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C5H10O2/c1-5-4-6(8)2-3-7-5;1-5(2,3)7-4-6/h5,7H,2-4H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-methylpiperidin-4-one?
tert-butyl formate;2-methylpiperidin-4-one has a molecular weight of 215.29 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-methylpiperidin-4-one is sourced from PubChem (CID 158709140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).