(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium

C13H25N3O4 — CID 54674586

IUPAC(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
SMILESCCN(/[N+]([O-])=N\OC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-5-15(13(2,3)4)16(19)14-20-11-8-6-10(7-9-11)12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/b16-14+
InChIKeyVHQRUCLEIMJIJX-JQIJEIRASA-N
MW287.36 g/mol
LogP2.56
Rot. Bonds5

About (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium

(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium (PubChem CID 54674586) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
PubChem CID54674586
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
SMILESCCN(/[N+]([O-])=N\OC1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-5-15(13(2,3)4)16(19)14-20-11-8-6-10(7-9-11)12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/b16-14+
InChIKeyVHQRUCLEIMJIJX-JQIJEIRASA-N
XLogP2.56
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.56
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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Related Compounds

(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide
CID 172983582
(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358459
2-[4-[(E)-[[tert-butyl(ethyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetate
CID 54674907
(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358237
(Z)-[tert-butyl(ethyl)amino]-(1-cyclohexylpiperidin-4-yl)oxyimino-oxidoazanium
CID 88575351
(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium
CID 54674748
(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
CID 54674746
2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
CID 89421136
[tert-butyl(ethyl)amino]-hydroxyimino-oxidoazanium
CID 172706340
(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium
CID 172943103
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
(Z)-[tert-butyl(methyl)amino]-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]oxyimino-oxidoazanium
CID 88890592

Frequently Asked Questions

What is the IUPAC name of (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium?
The IUPAC name of (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium (CID 54674586) is (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium.
What is the SMILES notation for (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium?
The canonical SMILES for (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium is CCN(/[N+]([O-])=N\OC1CCC(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium?
The InChIKey is VHQRUCLEIMJIJX-JQIJEIRASA-N. The full InChI is InChI=1S/C13H25N3O4/c1-5-15(13(2,3)4)16(19)14-20-11-8-6-10(7-9-11)12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/b16-14+.
What are the key properties of (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium?
(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium has a molecular weight of 287.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium is sourced from PubChem (CID 54674586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).