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

C11H20N2O5 — CID 85469841

IUPAC(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate
SMILESCCC(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C11H20N2O5/c1-6-9(14)18-12-10(2,3)7-8(11(12,4)5)17-13(15)16/h8H,6-7H2,1-5H3
InChIKeyFGGRQARKHIGBRT-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.69
Rot. Bonds4

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

(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate (PubChem CID 85469841) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate
PubChem CID85469841
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate
SMILESCCC(=O)ON1C(C)(C)CC(O[N+](=O)[O-])C1(C)C
InChIInChI=1S/C11H20N2O5/c1-6-9(14)18-12-10(2,3)7-8(11(12,4)5)17-13(15)16/h8H,6-7H2,1-5H3
InChIKeyFGGRQARKHIGBRT-UHFFFAOYSA-N
XLogP1.69
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.69
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) propanoate?
The IUPAC name of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate (CID 85469841) is (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate.
What is the SMILES notation for (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate?
The canonical SMILES for (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate is CCC(=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) propanoate?
The InChIKey is FGGRQARKHIGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-6-9(14)18-12-10(2,3)7-8(11(12,4)5)17-13(15)16/h8H,6-7H2,1-5H3.
What are the key properties of (2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate?
(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) propanoate has a molecular weight of 260.29 g/mol, XLogP of 1.69, 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) propanoate is sourced from PubChem (CID 85469841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).