6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C17H20N2O4 — CID 120514575

IUPAC6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCNC(=O)c1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C17H20N2O4/c1-18-14(20)11-3-2-4-12(9-11)15(21)19-7-5-17(6-8-19)10-13(17)16(22)23/h2-4,9,13H,5-8,10H2,1H3,(H,18,20)(H,22,23)
InChIKeyKZHHEQBWTRQLIQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.37
Rot. Bonds3

About 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120514575) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID120514575
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCNC(=O)c1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C17H20N2O4/c1-18-14(20)11-3-2-4-12(9-11)15(21)19-7-5-17(6-8-19)10-13(17)16(22)23/h2-4,9,13H,5-8,10H2,1H3,(H,18,20)(H,22,23)
InChIKeyKZHHEQBWTRQLIQ-UHFFFAOYSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175460
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
6-[3-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136539
6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174556
6-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514764
6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175388
6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137379
(2R)-6-(5-methylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469595
6-(4-chlorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175381
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-methylbenzamide
CID 119520999
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355631

Frequently Asked Questions

What is the IUPAC name of 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120514575) is 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CNC(=O)c1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1.
What is the InChIKey of 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is KZHHEQBWTRQLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-18-14(20)11-3-2-4-12(9-11)15(21)19-7-5-17(6-8-19)10-13(17)16(22)23/h2-4,9,13H,5-8,10H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120514575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).