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

C14H23NO3 — CID 54304039

IUPACethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=NOC)C2(C)C
InChIInChI=1S/C14H23NO3/c1-5-18-12(16)7-9-6-10-8-11(14(10,2)3)13(9)15-17-4/h9-11H,5-8H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeySGFVKSGVKSDXFR-VWYCJHECSA-N
MW253.34 g/mol
LogP2.62
Rot. Bonds4

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

ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate (PubChem CID 54304039) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
PubChem CID54304039
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=NOC)C2(C)C
InChIInChI=1S/C14H23NO3/c1-5-18-12(16)7-9-6-10-8-11(14(10,2)3)13(9)15-17-4/h9-11H,5-8H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeySGFVKSGVKSDXFR-VWYCJHECSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate?
The IUPAC name of ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate (CID 54304039) is ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate is CCOC(=O)C[C@H]1C[C@H]2C[C@@H](C1=NOC)C2(C)C.
What is the InChIKey of ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate?
The InChIKey is SGFVKSGVKSDXFR-VWYCJHECSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-18-12(16)7-9-6-10-8-11(14(10,2)3)13(9)15-17-4/h9-11H,5-8H2,1-4H3/t9-,10+,11+/m1/s1.
What are the key properties of ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate?
ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate has a molecular weight of 253.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R,5S)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]acetate is sourced from PubChem (CID 54304039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).