(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium

C11H21N3O4 — CID 53358237

IUPAC(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
SMILESCN(/[N+]([O-])=N\O[C@@H]1CC[C@@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C11H21N3O4/c1-11(2,3)13(4)14(17)12-18-9-6-5-8(7-9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/b14-12+/t8-,9-/m1/s1
InChIKeyBRRUHYIBMGIJEG-JTTLMOGISA-N
MW259.31 g/mol
LogP1.78
Rot. Bonds4

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

(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium (PubChem CID 53358237) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
PubChem CID53358237
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
SMILESCN(/[N+]([O-])=N\O[C@@H]1CC[C@@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C11H21N3O4/c1-11(2,3)13(4)14(17)12-18-9-6-5-8(7-9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/b14-12+/t8-,9-/m1/s1
InChIKeyBRRUHYIBMGIJEG-JTTLMOGISA-N
XLogP1.78
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
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]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium?
The IUPAC name of (E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium (CID 53358237) is (E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium.
What is the SMILES notation for (E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium?
The canonical SMILES for (E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium is CN(/[N+]([O-])=N\O[C@@H]1CC[C@@H](C(=O)O)C1)C(C)(C)C.
What is the InChIKey of (E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium?
The InChIKey is BRRUHYIBMGIJEG-JTTLMOGISA-N. The full InChI is InChI=1S/C11H21N3O4/c1-11(2,3)13(4)14(17)12-18-9-6-5-8(7-9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)/b14-12+/t8-,9-/m1/s1.
What are the key properties of (E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium?
(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium has a molecular weight of 259.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium is sourced from PubChem (CID 53358237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).