ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C18H23NO3 — CID 123673705

IUPACethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1/C(=N/CCc2ccccc2)C[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C18H23NO3/c1-2-21-18(20)17-15(12-14-8-9-16(17)22-14)19-11-10-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/b19-15+/t14-,16-,17?/m0/s1
InChIKeyPNOHSCRLEOSKPR-SZOMMNLSSA-N
MW301.39 g/mol
LogP2.80
Rot. Bonds5

About ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate

ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 123673705) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID123673705
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1/C(=N/CCc2ccccc2)C[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C18H23NO3/c1-2-21-18(20)17-15(12-14-8-9-16(17)22-14)19-11-10-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/b19-15+/t14-,16-,17?/m0/s1
InChIKeyPNOHSCRLEOSKPR-SZOMMNLSSA-N
XLogP2.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 123673705) is ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)C1/C(=N/CCc2ccccc2)C[C@@H]2CC[C@@H]1O2.
What is the InChIKey of ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PNOHSCRLEOSKPR-SZOMMNLSSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-21-18(20)17-15(12-14-8-9-16(17)22-14)19-11-10-13-6-4-3-5-7-13/h3-7,14,16-17H,2,8-12H2,1H3/b19-15+/t14-,16-,17?/m0/s1.
What are the key properties of ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-3-(2-phenylethylimino)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 123673705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).