(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium

C13H25N3O5 — CID 53358459

IUPAC(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
SMILESCOCCN(/[N+]([O-])=N\O[C@@H]1CC[C@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C13H25N3O5/c1-13(2,3)15(7-8-20-4)16(19)14-21-11-6-5-10(9-11)12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/b16-14+/t10-,11+/m0/s1
InChIKeyXZFSAIHSJIVUKL-FUEQTKRBSA-N
MW303.36 g/mol
LogP1.80
Rot. Bonds7

About (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium

(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium (PubChem CID 53358459) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
PubChem CID53358459
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
SMILESCOCCN(/[N+]([O-])=N\O[C@@H]1CC[C@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C13H25N3O5/c1-13(2,3)15(7-8-20-4)16(19)14-21-11-6-5-10(9-11)12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/b16-14+/t10-,11+/m0/s1
InChIKeyXZFSAIHSJIVUKL-FUEQTKRBSA-N
XLogP1.80
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(ethyl)amino]-(4-carboxycyclohexyl)oxyimino-oxidoazanium
CID 54674586
(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
(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide
CID 172983582
3-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 19804660
3-[2-methoxyethyl(thiolan-3-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550350
3-[2-methoxyethyl(3-methoxypropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550455
2-[4-[(Z)-[[tert-butyl(methyl)amino]-oxidoazaniumylidene]amino]oxycyclohexanecarbonyl]oxyethyl-trimethylazanium;2,2,2-trifluoroacetic acid
CID 89421136
cis-(1R,3S)-3-[[2-methoxyethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319406
4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
CID 114451014
(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
CID 172935264

Frequently Asked Questions

What is the IUPAC name of (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium?
The IUPAC name of (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium (CID 53358459) is (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium.
What is the SMILES notation for (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium?
The canonical SMILES for (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium is COCCN(/[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(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium?
The InChIKey is XZFSAIHSJIVUKL-FUEQTKRBSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-13(2,3)15(7-8-20-4)16(19)14-21-11-6-5-10(9-11)12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)/b16-14+/t10-,11+/m0/s1.
What are the key properties of (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium?
(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium has a molecular weight of 303.36 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium is sourced from PubChem (CID 53358459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).