(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium

C13H25N3O4 — CID 54674746

IUPAC(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
SMILESC[C@H]1C[C@H](O/N=[N+](/[O-])N(C)C(C)(C)C)CC[C@H]1C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9-8-10(6-7-11(9)12(17)18)20-14-16(19)15(5)13(2,3)4/h9-11H,6-8H2,1-5H3,(H,17,18)/b16-14+/t9-,10+,11+/m0/s1
InChIKeyBENBUMPCONPMGF-LCVBWKQTSA-N
MW287.36 g/mol
LogP2.42
Rot. Bonds4

About (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium

(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium (PubChem CID 54674746) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
PubChem CID54674746
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
SMILESC[C@H]1C[C@H](O/N=[N+](/[O-])N(C)C(C)(C)C)CC[C@H]1C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9-8-10(6-7-11(9)12(17)18)20-14-16(19)15(5)13(2,3)4/h9-11H,6-8H2,1-5H3,(H,17,18)/b16-14+/t9-,10+,11+/m0/s1
InChIKeyBENBUMPCONPMGF-LCVBWKQTSA-N
XLogP2.42
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.42
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'}

Analyze (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium with MolForge

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Related Compounds

(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358237
(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium
CID 54674748
(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
CID 172935264
(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330716
(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358459
(Z)-[tert-butyl(methyl)amino]-(4,4-difluorocyclohexyl)oxyimino-oxidoazanium
CID 70675506
2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
CID 89421136
(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
CID 54674586
(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium
CID 172943103
(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
CID 125470813
(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330868
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 7375874

Frequently Asked Questions

What is the IUPAC name of (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium?
The IUPAC name of (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium (CID 54674746) is (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium.
What is the SMILES notation for (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium?
The canonical SMILES for (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium is C[C@H]1C[C@H](O/N=[N+](/[O-])N(C)C(C)(C)C)CC[C@H]1C(=O)O.
What is the InChIKey of (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium?
The InChIKey is BENBUMPCONPMGF-LCVBWKQTSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9-8-10(6-7-11(9)12(17)18)20-14-16(19)15(5)13(2,3)4/h9-11H,6-8H2,1-5H3,(H,17,18)/b16-14+/t9-,10+,11+/m0/s1.
What are the key properties of (E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium?
(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium has a molecular weight of 287.36 g/mol, XLogP of 2.42, 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,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium is sourced from PubChem (CID 54674746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).