(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium

C14H30N4O2 — CID 57330870

IUPAC(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium
SMILESCCC(CC)N1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1
InChIInChI=1S/C14H30N4O2/c1-7-12(8-2)17-10-9-13(11-17)20-15-18(19)16(6)14(3,4)5/h12-13H,7-11H2,1-6H3/b18-15+/t13-/m1/s1
InChIKeyVTFCGRZHSYOTTP-MIKWNVPKSA-N
MW286.42 g/mol
LogP2.79
Rot. Bonds6

About (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium

(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium (PubChem CID 57330870) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium
PubChem CID57330870
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Name(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium
SMILESCCC(CC)N1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1
InChIInChI=1S/C14H30N4O2/c1-7-12(8-2)17-10-9-13(11-17)20-15-18(19)16(6)14(3,4)5/h12-13H,7-11H2,1-6H3/b18-15+/t13-/m1/s1
InChIKeyVTFCGRZHSYOTTP-MIKWNVPKSA-N
XLogP2.79
TPSA54.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.79
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)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium?
The IUPAC name of (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium (CID 57330870) is (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium.
What is the SMILES notation for (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium?
The canonical SMILES for (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium is CCC(CC)N1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1.
What is the InChIKey of (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium?
The InChIKey is VTFCGRZHSYOTTP-MIKWNVPKSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-7-12(8-2)17-10-9-13(11-17)20-15-18(19)16(6)14(3,4)5/h12-13H,7-11H2,1-6H3/b18-15+/t13-/m1/s1.
What are the key properties of (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium?
(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium has a molecular weight of 286.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-pentan-3-ylpyrrolidin-3-yl]oxyiminoazanium is sourced from PubChem (CID 57330870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).