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

C12H22N2O5 — CID 85469842

IUPAC(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C12H22N2O5/c1-8(2)10(15)19-13-11(3,4)7-9(12(13,5)6)18-14(16)17/h8-9H,7H2,1-6H3
InChIKeyFGSVFFJCGSWIBB-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.94
Rot. Bonds4

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

(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate (PubChem CID 85469842) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate
PubChem CID85469842
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C12H22N2O5/c1-8(2)10(15)19-13-11(3,4)7-9(12(13,5)6)18-14(16)17/h8-9H,7H2,1-6H3
InChIKeyFGSVFFJCGSWIBB-UHFFFAOYSA-N
XLogP1.94
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate?
The IUPAC name of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate (CID 85469842) is (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate.
What is the SMILES notation for (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate?
The canonical SMILES for (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate is CC(C)C(=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) 2-methylpropanoate?
The InChIKey is FGSVFFJCGSWIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(2)10(15)19-13-11(3,4)7-9(12(13,5)6)18-14(16)17/h8-9H,7H2,1-6H3.
What are the key properties of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate?
(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) 2-methylpropanoate has a molecular weight of 274.32 g/mol, XLogP of 1.94, 4 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) 2-methylpropanoate is sourced from PubChem (CID 85469842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).