[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate

C14H26N2O5 — CID 85470471

IUPAC[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(C)(C)CCC(CO[N+](=O)[O-])C1(C)C
InChIInChI=1S/C14H26N2O5/c1-10(2)12(17)21-15-13(3,4)8-7-11(14(15,5)6)9-20-16(18)19/h10-11H,7-9H2,1-6H3
InChIKeyZLZYKKOEYWMISD-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.58
Rot. Bonds5

About [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate

[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate (PubChem CID 85470471) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate
PubChem CID85470471
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(C)(C)CCC(CO[N+](=O)[O-])C1(C)C
InChIInChI=1S/C14H26N2O5/c1-10(2)12(17)21-15-13(3,4)8-7-11(14(15,5)6)9-20-16(18)19/h10-11H,7-9H2,1-6H3
InChIKeyZLZYKKOEYWMISD-UHFFFAOYSA-N
XLogP2.58
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid
CID 85470233
[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate
CID 126759936
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 141421485
[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate
CID 177409786
(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate
CID 85469840
CID 53356909
CID 53356909
(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate
CID 126753011
[4-(aminomethyl)cyclohexyl]methyl nitrate
CID 22106779
(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate
CID 85469903
2-[1-(aminomethyl)cyclohexyl]propyl nitrate
CID 142653717
CID 58747656
CID 58747656
[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate
CID 177386746

Frequently Asked Questions

What is the IUPAC name of [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate?
The IUPAC name of [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate (CID 85470471) is [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate.
What is the SMILES notation for [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate?
The canonical SMILES for [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate is CC(C)C(=O)ON1C(C)(C)CCC(CO[N+](=O)[O-])C1(C)C.
What is the InChIKey of [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate?
The InChIKey is ZLZYKKOEYWMISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-10(2)12(17)21-15-13(3,4)8-7-11(14(15,5)6)9-20-16(18)19/h10-11H,7-9H2,1-6H3.
What are the key properties of [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate?
[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate has a molecular weight of 302.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate is sourced from PubChem (CID 85470471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).