ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate

C13H21NO3 — CID 11207177

IUPACethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H]2C[C@@H](/C1=N/O)C2(C)C
InChIInChI=1S/C13H21NO3/c1-4-17-11(15)6-8-5-9-7-10(12(8)14-16)13(9,2)3/h8-10,16H,4-7H2,1-3H3/b14-12+/t8-,9+,10+/m1/s1
InChIKeyUKFYVNKGEZZJEH-WOZZETIZSA-N
MW239.31 g/mol
LogP2.45
Rot. Bonds3

About ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate

ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate (PubChem CID 11207177) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
PubChem CID11207177
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H]2C[C@@H](/C1=N/O)C2(C)C
InChIInChI=1S/C13H21NO3/c1-4-17-11(15)6-8-5-9-7-10(12(8)14-16)13(9,2)3/h8-10,16H,4-7H2,1-3H3/b14-12+/t8-,9+,10+/m1/s1
InChIKeyUKFYVNKGEZZJEH-WOZZETIZSA-N
XLogP2.45
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate with MolForge

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Related Compounds

Methyl (1r,2r,3e,5r)-3-(hydroxyimino)-5-methyl-2-(1-methylethyl)cyclohexanecarboxylate
CID 71503745
isopropyl {(1s,3s)-3-[(1e)-N-hydroxyethan-imidoyl]-2,2-dimethylcyclobutyl}acetate
CID 129745137
Ethyl [2-(hydroxyimino)tricyclo[3.3.1.13,7]dec-1-yl]acetate
CID 129838954
ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate
CID 134974398
diethyl (6E)-6-hydroxyiminobicyclo[2.2.2]octane-2,2-dicarboxylate
CID 146163281
ethyl 2-[(1R,2Z,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 12084709
ethyl 2-[(1R,2Z,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 12084710
ethyl 2-[(1S,2Z,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 12967217
ethyl 7-[(2E)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-ynoate
CID 20625340
ethyl 2-[(2E)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 21343762
cis-ethyl (1R,2R)-2-butyl-4-methoxyiminocyclohexane-1-carboxylate
CID 53647630
ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
CID 54304039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate (CID 11207177) is ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate is CCOC(=O)C[C@H]1C[C@H]2C[C@@H](/C1=N/O)C2(C)C.
What is the InChIKey of ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate?
The InChIKey is UKFYVNKGEZZJEH-WOZZETIZSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-17-11(15)6-8-5-9-7-10(12(8)14-16)13(9,2)3/h8-10,16H,4-7H2,1-3H3/b14-12+/t8-,9+,10+/m1/s1.
What are the key properties of ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate?
ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate has a molecular weight of 239.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2E,3R,5S)-2-hydroxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate is sourced from PubChem (CID 11207177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).