ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate

C15H22FNO5 — CID 125419805

IUPACethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)[C@@]1(F)CN(C(=O)[C@@H]2CCCOC2)CC12COC2
InChIInChI=1S/C15H22FNO5/c1-2-22-13(19)15(16)8-17(7-14(15)9-21-10-14)12(18)11-4-3-5-20-6-11/h11H,2-10H2,1H3/t11-,15+/m1/s1
InChIKeyYAYQRFWNHIUDPT-ABAIWWIYSA-N
MW315.34 g/mol
LogP0.54
Rot. Bonds3

About ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate

ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate (PubChem CID 125419805) has the molecular formula C15H22FNO5 and a molecular weight of 315.34 g/mol. Its IUPAC name is ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate
PubChem CID125419805
Molecular FormulaC15H22FNO5
Molecular Weight315.34 g/mol
Exact Mass315.15
IUPAC Nameethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate
SMILESCCOC(=O)[C@@]1(F)CN(C(=O)[C@@H]2CCCOC2)CC12COC2
InChIInChI=1S/C15H22FNO5/c1-2-22-13(19)15(16)8-17(7-14(15)9-21-10-14)12(18)11-4-3-5-20-6-11/h11H,2-10H2,1H3/t11-,15+/m1/s1
InChIKeyYAYQRFWNHIUDPT-ABAIWWIYSA-N
XLogP0.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate (CID 125419805) is ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate is CCOC(=O)[C@@]1(F)CN(C(=O)[C@@H]2CCCOC2)CC12COC2.
What is the InChIKey of ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is YAYQRFWNHIUDPT-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H22FNO5/c1-2-22-13(19)15(16)8-17(7-14(15)9-21-10-14)12(18)11-4-3-5-20-6-11/h11H,2-10H2,1H3/t11-,15+/m1/s1.
What are the key properties of ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate?
ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 315.34 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-fluoro-7-[(3R)-oxane-3-carbonyl]-2-oxa-7-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 125419805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).