ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate

C17H18FNO4 — CID 59847820

IUPACethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate
SMILESCCOC(=O)C1=C(O)C2(CC2)CN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H18FNO4/c1-2-23-16(22)13-14(20)17(7-8-17)10-19(15(13)21)9-11-3-5-12(18)6-4-11/h3-6,20H,2,7-10H2,1H3
InChIKeyIBEIAQDJLGGWQM-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.32
Rot. Bonds4

About ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate

ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate (PubChem CID 59847820) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate
PubChem CID59847820
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Nameethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate
SMILESCCOC(=O)C1=C(O)C2(CC2)CN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H18FNO4/c1-2-23-16(22)13-14(20)17(7-8-17)10-19(15(13)21)9-11-3-5-12(18)6-4-11/h3-6,20H,2,7-10H2,1H3
InChIKeyIBEIAQDJLGGWQM-UHFFFAOYSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate (CID 59847820) is ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate is CCOC(=O)C1=C(O)C2(CC2)CN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate?
The InChIKey is IBEIAQDJLGGWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-2-23-16(22)13-14(20)17(7-8-17)10-19(15(13)21)9-11-3-5-12(18)6-4-11/h3-6,20H,2,7-10H2,1H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate?
ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-5-azaspiro[2.5]oct-7-ene-7-carboxylate is sourced from PubChem (CID 59847820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).