3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C15H17ClFNO4 — CID 68606739

IUPAC3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(O)(c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C15H17ClFNO4/c16-11-5-10(6-12(17)7-11)15(21)8-14(22-9-15)1-3-18(4-2-14)13(19)20/h5-7,21H,1-4,8-9H2,(H,19,20)
InChIKeyQDFJFXXUYWAEDD-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.60
Rot. Bonds1

About 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 68606739) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.75 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID68606739
Molecular FormulaC15H17ClFNO4
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(O)(c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C15H17ClFNO4/c16-11-5-10(6-12(17)7-11)15(21)8-14(22-9-15)1-3-18(4-2-14)13(19)20/h5-7,21H,1-4,8-9H2,(H,19,20)
InChIKeyQDFJFXXUYWAEDD-UHFFFAOYSA-N
XLogP2.60
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 68606739) is 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(O)(c1cc(F)cc(Cl)c1)CO2.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is QDFJFXXUYWAEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c16-11-5-10(6-12(17)7-11)15(21)8-14(22-9-15)1-3-18(4-2-14)13(19)20/h5-7,21H,1-4,8-9H2,(H,19,20).
What are the key properties of 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 329.75 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 68606739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).