6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C17H21NO3 — CID 119174873

IUPAC6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(C)c1
InChIInChI=1S/C17H21NO3/c1-11-3-4-13(12(2)9-11)15(19)18-7-5-17(6-8-18)10-14(17)16(20)21/h3-4,9,14H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyVRKRUQXHXQRBIF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.63
Rot. Bonds2

About 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174873) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174873
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(C)c1
InChIInChI=1S/C17H21NO3/c1-11-3-4-13(12(2)9-11)15(19)18-7-5-17(6-8-18)10-14(17)16(20)21/h3-4,9,14H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyVRKRUQXHXQRBIF-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-6-(4-fluoro-2-methylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469820
6-(4-methyl-2-phenylsulfanylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514656
6-[2-(methanesulfonamido)-5-methylbenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175296
6-(2,5-dimethylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175577
6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174992
ethyl 4-[[(2R)-6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 42418958
ethyl 4-[[6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45200006
6-(4-chloro-2-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 131963262
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
6-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174371
6-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514633
(2R)-6-(5-methylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469595

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174873) is 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is VRKRUQXHXQRBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-3-4-13(12(2)9-11)15(19)18-7-5-17(6-8-18)10-14(17)16(20)21/h3-4,9,14H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).