ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate

C16H20FNO3 — CID 134962539

IUPACethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)C1(F)CN(Cc2ccccc2)CC12COC2
InChIInChI=1S/C16H20FNO3/c1-2-21-14(19)16(17)10-18(9-15(16)11-20-12-15)8-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyCWGQVYSCVICPGB-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.79
Rot. Bonds4

About ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate

ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate (PubChem CID 134962539) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate
PubChem CID134962539
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nameethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)C1(F)CN(Cc2ccccc2)CC12COC2
InChIInChI=1S/C16H20FNO3/c1-2-21-14(19)16(17)10-18(9-15(16)11-20-12-15)8-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyCWGQVYSCVICPGB-UHFFFAOYSA-N
XLogP1.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate (CID 134962539) is ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate is CCOC(=O)C1(F)CN(Cc2ccccc2)CC12COC2.
What is the InChIKey of ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is CWGQVYSCVICPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-21-14(19)16(17)10-18(9-15(16)11-20-12-15)8-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate?
ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzyl-5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 134962539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).