(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate

C10H18N2O5 — CID 85469840

IUPAC(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C10H18N2O5/c1-7(13)16-11-9(2,3)6-8(10(11,4)5)17-12(14)15/h8H,6H2,1-5H3
InChIKeyHHDMBGBFSFMPFG-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.30
Rot. Bonds3

About (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate

(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate (PubChem CID 85469840) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate.

Molecular Properties

Compound Name(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate
PubChem CID85469840
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C10H18N2O5/c1-7(13)16-11-9(2,3)6-8(10(11,4)5)17-12(14)15/h8H,6H2,1-5H3
InChIKeyHHDMBGBFSFMPFG-UHFFFAOYSA-N
XLogP1.30
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.30
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-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate
CID 708860
(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate
CID 85469903
ethane;(1,1,2,2,5,5,7,7-octamethyl-6-azaspiro[2.5]octan-6-yl) acetate
CID 143528563
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy-methoxy-oxoazanium
CID 90390531
[4-[3-(ethylamino)-3-oxopropyl]-2,2,3,6,6-pentamethylpiperidin-1-yl] acetate
CID 20792525
(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
bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate
CID 70396415
(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
(5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate
CID 539028

Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate?
The IUPAC name of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate (CID 85469840) is (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate.
What is the SMILES notation for (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate?
The canonical SMILES for (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate is CC(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C1(C)C.
What is the InChIKey of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate?
The InChIKey is HHDMBGBFSFMPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-7(13)16-11-9(2,3)6-8(10(11,4)5)17-12(14)15/h8H,6H2,1-5H3.
What are the key properties of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate?
(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate has a molecular weight of 246.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate is sourced from PubChem (CID 85469840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).