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

C17H20N2O4 — CID 119175388

IUPAC6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C17H20N2O4/c1-11(20)18-13-4-2-12(3-5-13)15(21)19-8-6-17(7-9-19)10-14(17)16(22)23/h2-5,14H,6-10H2,1H3,(H,18,20)(H,22,23)
InChIKeyZBRVOVWXPPFFQF-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.97
Rot. Bonds3

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

6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175388) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175388
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc1
InChIInChI=1S/C17H20N2O4/c1-11(20)18-13-4-2-12(3-5-13)15(21)19-8-6-17(7-9-19)10-14(17)16(22)23/h2-5,14H,6-10H2,1H3,(H,18,20)(H,22,23)
InChIKeyZBRVOVWXPPFFQF-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136538
6-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136534
6-(4-chlorobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175381
6-(4-propan-2-ylsulfonylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136510
6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174763
6-[4-(butan-2-ylsulfamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174414
6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514575
(2R)-6-(5-methylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469595
6-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137353
6-[3-(cyclopropanecarbonylamino)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136539
6-[4-(phenylsulfanylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174894
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175388) is 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is CC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)O)cc1.
What is the InChIKey of 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is ZBRVOVWXPPFFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11(20)18-13-4-2-12(3-5-13)15(21)19-8-6-17(7-9-19)10-14(17)16(22)23/h2-5,14H,6-10H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).