(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium

C18H30N4O2 — CID 57330305

IUPAC(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium
SMILESCC(C)c1cccc(N2CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C2)c1
InChIInChI=1S/C18H30N4O2/c1-14(2)15-8-7-9-16(12-15)21-11-10-17(13-21)24-19-22(23)20(6)18(3,4)5/h7-9,12,14,17H,10-11,13H2,1-6H3/b22-19+/t17-/m1/s1
InChIKeyKECFURHUFPSYII-QGSQVHNNSA-N
MW334.46 g/mol
LogP3.93
Rot. Bonds5

About (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium

(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium (PubChem CID 57330305) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium
PubChem CID57330305
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium
SMILESCC(C)c1cccc(N2CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C2)c1
InChIInChI=1S/C18H30N4O2/c1-14(2)15-8-7-9-16(12-15)21-11-10-17(13-21)24-19-22(23)20(6)18(3,4)5/h7-9,12,14,17H,10-11,13H2,1-6H3/b22-19+/t17-/m1/s1
InChIKeyKECFURHUFPSYII-QGSQVHNNSA-N
XLogP3.93
TPSA54.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.93
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-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium?
The IUPAC name of (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium (CID 57330305) is (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium.
What is the SMILES notation for (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium?
The canonical SMILES for (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium is CC(C)c1cccc(N2CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C2)c1.
What is the InChIKey of (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium?
The InChIKey is KECFURHUFPSYII-QGSQVHNNSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-14(2)15-8-7-9-16(12-15)21-11-10-17(13-21)24-19-22(23)20(6)18(3,4)5/h7-9,12,14,17H,10-11,13H2,1-6H3/b22-19+/t17-/m1/s1.
What are the key properties of (E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium?
(E)-[tert-butyl(methyl)amino]-oxido-[(3R)-1-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium has a molecular weight of 334.46 g/mol, XLogP of 3.93, 5 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-(3-propan-2-ylphenyl)pyrrolidin-3-yl]oxyiminoazanium is sourced from PubChem (CID 57330305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).