(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium

C13H28N4O2 — CID 57330868

IUPAC(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium
SMILESCC(C)CN1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1
InChIInChI=1S/C13H28N4O2/c1-11(2)9-16-8-7-12(10-16)19-14-17(18)15(6)13(3,4)5/h11-12H,7-10H2,1-6H3/b17-14+/t12-/m1/s1
InChIKeyIERVZBNIBQQQCH-YVYFARNLSA-N
MW272.39 g/mol
LogP2.26
Rot. Bonds5

About (E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium

(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium (PubChem CID 57330868) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium
PubChem CID57330868
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Name(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium
SMILESCC(C)CN1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1
InChIInChI=1S/C13H28N4O2/c1-11(2)9-16-8-7-12(10-16)19-14-17(18)15(6)13(3,4)5/h11-12H,7-10H2,1-6H3/b17-14+/t12-/m1/s1
InChIKeyIERVZBNIBQQQCH-YVYFARNLSA-N
XLogP2.26
TPSA54.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.26
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]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium?
The IUPAC name of (E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium (CID 57330868) is (E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium.
What is the SMILES notation for (E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium?
The canonical SMILES for (E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium is CC(C)CN1CC[C@@H](O/N=[N+](/[O-])N(C)C(C)(C)C)C1.
What is the InChIKey of (E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium?
The InChIKey is IERVZBNIBQQQCH-YVYFARNLSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-11(2)9-16-8-7-12(10-16)19-14-17(18)15(6)13(3,4)5/h11-12H,7-10H2,1-6H3/b17-14+/t12-/m1/s1.
What are the key properties of (E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium?
(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium has a molecular weight of 272.39 g/mol, XLogP of 2.26, 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]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium is sourced from PubChem (CID 57330868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).