ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate

C13H21NO5 — CID 86742862

IUPACethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/O[C@@H]1CCCC[C@H]1OC)C(C)=O
InChIInChI=1S/C13H21NO5/c1-4-18-13(16)12(9(2)15)14-19-11-8-6-5-7-10(11)17-3/h10-11H,4-8H2,1-3H3/b14-12+/t10-,11-/m1/s1
InChIKeyQEHLDTFFTBGWRP-HDPZEZBOSA-N
MW271.31 g/mol
LogP1.47
Rot. Bonds6

About ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate

ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate (PubChem CID 86742862) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
PubChem CID86742862
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate
SMILESCCOC(=O)/C(=N/O[C@@H]1CCCC[C@H]1OC)C(C)=O
InChIInChI=1S/C13H21NO5/c1-4-18-13(16)12(9(2)15)14-19-11-8-6-5-7-10(11)17-3/h10-11H,4-8H2,1-3H3/b14-12+/t10-,11-/m1/s1
InChIKeyQEHLDTFFTBGWRP-HDPZEZBOSA-N
XLogP1.47
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
CID 54202379
ethyl (2E)-4-bromo-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 21248970
ethyl 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 57251296
ethyl (2Z)-2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyimino-3-oxobutanoate
CID 154041574
ethyl 3-oxo-2-(thiolan-3-yloxyimino)butanoate
CID 54355551
ethyl (2E)-4-bromo-2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoate
CID 21249015
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxycyclohexyl)oxyiminoacetate
CID 88627014
2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid
CID 56636525
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 157353016
cis-ethyl (1R,2S)-2-methoxycyclohexane-1-carboxylate
CID 57224472
2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid
CID 173395959

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate (CID 86742862) is ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate is CCOC(=O)/C(=N/O[C@@H]1CCCC[C@H]1OC)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate?
The InChIKey is QEHLDTFFTBGWRP-HDPZEZBOSA-N. The full InChI is InChI=1S/C13H21NO5/c1-4-18-13(16)12(9(2)15)14-19-11-8-6-5-7-10(11)17-3/h10-11H,4-8H2,1-3H3/b14-12+/t10-,11-/m1/s1.
What are the key properties of ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate?
ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate has a molecular weight of 271.31 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1R,2R)-2-methoxycyclohexyl]oxyimino-3-oxobutanoate is sourced from PubChem (CID 86742862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).