6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C15H15ClFNO3 — CID 131963262

IUPAC6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1ccc(Cl)cc1F)CC2
InChIInChI=1S/C15H15ClFNO3/c16-9-1-2-10(12(17)7-9)13(19)18-5-3-15(4-6-18)8-11(15)14(20)21/h1-2,7,11H,3-6,8H2,(H,20,21)
InChIKeyFEIQEPBJDMOIAW-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.81
Rot. Bonds2

About 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 131963262) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID131963262
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1ccc(Cl)cc1F)CC2
InChIInChI=1S/C15H15ClFNO3/c16-9-1-2-10(12(17)7-9)13(19)18-5-3-15(4-6-18)8-11(15)14(20)21/h1-2,7,11H,3-6,8H2,(H,20,21)
InChIKeyFEIQEPBJDMOIAW-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174992
6-(4-chlorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175381
(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469820
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
6-(3-chloropyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514677
6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514739
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
(4-chloro-2-fluorophenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91776249
6-(2,5-dimethylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175577
6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514656
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174833

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 131963262) is 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)c1ccc(Cl)cc1F)CC2.
What is the InChIKey of 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is FEIQEPBJDMOIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c16-9-1-2-10(12(17)7-9)13(19)18-5-3-15(4-6-18)8-11(15)14(20)21/h1-2,7,11H,3-6,8H2,(H,20,21).
What are the key properties of 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 311.74 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 131963262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).