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

C12H23N3O4 — CID 54674748

IUPAC(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium
SMILESCN(/[N+]([O-])=N\O[C@H]1CCC[C@@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-12(2,3)14(4)15(18)13-19-10-7-5-6-9(8-10)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)/b15-13+/t9-,10+/m1/s1
InChIKeyVUDUWFKOSHJGMW-SYPIXRQCSA-N
MW273.33 g/mol
LogP2.17
Rot. Bonds4

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

(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium (PubChem CID 54674748) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium
PubChem CID54674748
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium
SMILESCN(/[N+]([O-])=N\O[C@H]1CCC[C@@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-12(2,3)14(4)15(18)13-19-10-7-5-6-9(8-10)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)/b15-13+/t9-,10+/m1/s1
InChIKeyVUDUWFKOSHJGMW-SYPIXRQCSA-N
XLogP2.17
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.17
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

(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358237
(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
CID 54674746
[tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium
CID 89426223
(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358459
(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
CID 172935264
(E)-[tert-butyl(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
CID 54674586
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
CID 89421136
trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid
CID 155007700
(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330868
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884

Frequently Asked Questions

What is the IUPAC name of (E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium?
The IUPAC name of (E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium (CID 54674748) is (E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium.
What is the SMILES notation for (E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium?
The canonical SMILES for (E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium is CN(/[N+]([O-])=N\O[C@H]1CCC[C@@H](C(=O)O)C1)C(C)(C)C.
What is the InChIKey of (E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium?
The InChIKey is VUDUWFKOSHJGMW-SYPIXRQCSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-12(2,3)14(4)15(18)13-19-10-7-5-6-9(8-10)11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)/b15-13+/t9-,10+/m1/s1.
What are the key properties of (E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium?
(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium has a molecular weight of 273.33 g/mol, XLogP of 2.17, 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]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium is sourced from PubChem (CID 54674748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).