1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid

C13H22N2O7 — CID 85470233

IUPAC1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid
SMILESCC(=O)ON1C(C)(C)CC(C(=O)O)C(CO[N+](=O)[O-])C1(C)C
InChIInChI=1S/C13H22N2O7/c1-8(16)22-14-12(2,3)6-9(11(17)18)10(13(14,4)5)7-21-15(19)20/h9-10H,6-7H2,1-5H3,(H,17,18)
InChIKeySILMLVIZOPZCNZ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.25
Rot. Bonds5

About 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid

1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid (PubChem CID 85470233) has the molecular formula C13H22N2O7 and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid
PubChem CID85470233
Molecular FormulaC13H22N2O7
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid
SMILESCC(=O)ON1C(C)(C)CC(C(=O)O)C(CO[N+](=O)[O-])C1(C)C
InChIInChI=1S/C13H22N2O7/c1-8(16)22-14-12(2,3)6-9(11(17)18)10(13(14,4)5)7-21-15(19)20/h9-10H,6-7H2,1-5H3,(H,17,18)
InChIKeySILMLVIZOPZCNZ-UHFFFAOYSA-N
XLogP1.25
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate
CID 85469840
[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate
CID 126759936
(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate
CID 126753011
(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate
CID 85469903
[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate
CID 85470471
(1-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate
CID 708860
CID 53356909
CID 53356909
[4-[3-(ethylamino)-3-oxopropyl]-2,2,3,6,6-pentamethylpiperidin-1-yl] acetate
CID 20792525
1-(fluoromethoxy)-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
CID 122395587
(4-formamido-1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 123872105
[4-[6-[(1-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]hexylamino]-2,2,6,6-tetramethylpiperidin-1-yl] propanoate
CID 20792527
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 141421485

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid (CID 85470233) is 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid is CC(=O)ON1C(C)(C)CC(C(=O)O)C(CO[N+](=O)[O-])C1(C)C.
What is the InChIKey of 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid?
The InChIKey is SILMLVIZOPZCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O7/c1-8(16)22-14-12(2,3)6-9(11(17)18)10(13(14,4)5)7-21-15(19)20/h9-10H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid?
1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 85470233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).