(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate

C12H21N3O8 — CID 85469903

IUPAC(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate
SMILESCCC(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C12H21N3O8/c1-6-9(16)22-13-11(2,3)7-8(21-14(17)18)10(12(13,4)5)23-15(19)20/h8,10H,6-7H2,1-5H3
InChIKeyDRKQEBBYDGTFBX-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.27
Rot. Bonds6

About (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate

(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate (PubChem CID 85469903) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate
PubChem CID85469903
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate
SMILESCCC(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C12H21N3O8/c1-6-9(16)22-13-11(2,3)7-8(21-14(17)18)10(12(13,4)5)23-15(19)20/h8,10H,6-7H2,1-5H3
InChIKeyDRKQEBBYDGTFBX-UHFFFAOYSA-N
XLogP1.27
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid
CID 85470233
(3-carbamoyl-2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl) nitrate
CID 10220848
[4-[6-[(1-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]hexylamino]-2,2,6,6-tetramethylpiperidin-1-yl] propanoate
CID 20792527
(4-butoxy-2,2,6,6-tetramethylpiperidin-1-yl) nitrate
CID 139948387
3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid
CID 67396924
(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate
CID 126753011
propanoyl 2,2-dimethylcyclopropane-1-carboxylate
CID 174706264
(4-acetyloxy-2,2,6,6-tetramethylpiperidin-1-yl) octadecanoate
CID 20792531
[2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidin-1-yl] 2-methylpropanoate
CID 85470471
(4-methyl-2-nitrooxycyclopentyl) nitrate
CID 143811821
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530

Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate?
The IUPAC name of (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate (CID 85469903) is (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate.
What is the SMILES notation for (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate?
The canonical SMILES for (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate is CCC(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C(O[N+](=O)[O-])C1(C)C.
What is the InChIKey of (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate?
The InChIKey is DRKQEBBYDGTFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O8/c1-6-9(16)22-13-11(2,3)7-8(21-14(17)18)10(12(13,4)5)23-15(19)20/h8,10H,6-7H2,1-5H3.
What are the key properties of (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate?
(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate has a molecular weight of 335.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate is sourced from PubChem (CID 85469903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).