(E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium

C11H22N4O3 — CID 57331120

IUPAC(E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium
SMILESCC(=O)N1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1
InChIInChI=1S/C11H22N4O3/c1-9(16)14-7-6-10(8-14)18-12-15(17)13(5)11(2,3)4/h10H,6-8H2,1-5H3/b15-12+/t10-/m1/s1
InChIKeyMNLWDLOGXUMNAR-ABQLBJTMSA-N
MW258.32 g/mol
LogP1.15
Rot. Bonds3

About (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium

(E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium (PubChem CID 57331120) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium.

Molecular Properties

Compound Name(E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium
PubChem CID57331120
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name(E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium
SMILESCC(=O)N1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1
InChIInChI=1S/C11H22N4O3/c1-9(16)14-7-6-10(8-14)18-12-15(17)13(5)11(2,3)4/h10H,6-8H2,1-5H3/b15-12+/t10-/m1/s1
InChIKeyMNLWDLOGXUMNAR-ABQLBJTMSA-N
XLogP1.15
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium?
The IUPAC name of (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium (CID 57331120) is (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium.
What is the SMILES notation for (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium?
The canonical SMILES for (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium is CC(=O)N1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1.
What is the InChIKey of (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium?
The InChIKey is MNLWDLOGXUMNAR-ABQLBJTMSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-9(16)14-7-6-10(8-14)18-12-15(17)13(5)11(2,3)4/h10H,6-8H2,1-5H3/b15-12+/t10-/m1/s1.
What are the key properties of (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium?
(E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium has a molecular weight of 258.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(3R)-1-acetylpyrrolidin-3-yl]oxyimino-[tert-butyl(methyl)amino]-oxidoazanium is sourced from PubChem (CID 57331120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).