8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C17H20N4O4 — CID 72872853

IUPAC8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1cccc3nonc13)CC2
InChIInChI=1S/C17H20N4O4/c1-20-14(22)9-12(16(23)24)17(20)5-7-21(8-6-17)10-11-3-2-4-13-15(11)19-25-18-13/h2-4,12H,5-10H2,1H3,(H,23,24)
InChIKeyPKSUHUIRVDLYQI-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.12
Rot. Bonds3

About 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72872853) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72872853
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCN1C(=O)CC(C(=O)O)C12CCN(Cc1cccc3nonc13)CC2
InChIInChI=1S/C17H20N4O4/c1-20-14(22)9-12(16(23)24)17(20)5-7-21(8-6-17)10-11-3-2-4-13-15(11)19-25-18-13/h2-4,12H,5-10H2,1H3,(H,23,24)
InChIKeyPKSUHUIRVDLYQI-UHFFFAOYSA-N
XLogP1.12
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid with MolForge

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Related Compounds

(4R)-8-[(2,3-difluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97192922
(4S)-8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97198034
(4R)-8-[(2-cyclopentyloxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207663
(4R)-8-[(5-chloro-2-fluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97188485
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
8-[(4-acetylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916923
8-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916407
(4S)-8-[(4-chloro-1-methylindazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97210187
(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97208323
(4R)-8-[[5-(dimethylcarbamoyl)furan-2-yl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97197077
(4R)-1-methyl-2-oxo-8-(quinoxaline-5-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 125161889
(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97192045

Frequently Asked Questions

What is the IUPAC name of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72872853) is 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CN1C(=O)CC(C(=O)O)C12CCN(Cc1cccc3nonc13)CC2.
What is the InChIKey of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is PKSUHUIRVDLYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-20-14(22)9-12(16(23)24)17(20)5-7-21(8-6-17)10-11-3-2-4-13-15(11)19-25-18-13/h2-4,12H,5-10H2,1H3,(H,23,24).
What are the key properties of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72872853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).