[tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium

C12H24N3O4+ — CID 89426223

IUPAC[tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium
SMILESCN([N+](=O)NO[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-,13,16,17,18)/p+1/t9-,10+/m1/s1
InChIKeyQREIRAVTLWLETD-ZJUUUORDSA-O
MW274.34 g/mol
LogP1.49
Rot. Bonds5

About [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium

[tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium (PubChem CID 89426223) has the molecular formula C12H24N3O4+ and a molecular weight of 274.34 g/mol. Its IUPAC name is [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium.

Molecular Properties

Compound Name[tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium
PubChem CID89426223
Molecular FormulaC12H24N3O4+
Molecular Weight274.34 g/mol
Exact Mass274.18
IUPAC Name[tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium
SMILESCN([N+](=O)NO[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-,13,16,17,18)/p+1/t9-,10+/m1/s1
InChIKeyQREIRAVTLWLETD-ZJUUUORDSA-O
XLogP1.49
TPSA81.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium with MolForge

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Related Compounds

(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium
CID 54674748
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358237
trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid
CID 155007700
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
3-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55234824
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 63790124
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
3-(dimethylsulfamoylamino)cyclohexane-1-carboxylic acid
CID 63042574
(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
CID 54674746
3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262915

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium?
The IUPAC name of [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium (CID 89426223) is [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium.
What is the SMILES notation for [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium?
The canonical SMILES for [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium is CN([N+](=O)NO[C@H]1CCC[C@@H](C(=O)O)C1)C(C)(C)C.
What is the InChIKey of [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium?
The InChIKey is QREIRAVTLWLETD-ZJUUUORDSA-O. 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-,13,16,17,18)/p+1/t9-,10+/m1/s1.
What are the key properties of [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium?
[tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium has a molecular weight of 274.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium is sourced from PubChem (CID 89426223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).