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

C20H26N2O4 — CID 72919781

IUPAC1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1ccccc1CCC(=O)N1CCC2(CC1)C(C(=O)O)CC(=O)N2C
InChIInChI=1S/C20H26N2O4/c1-14-5-3-4-6-15(14)7-8-17(23)22-11-9-20(10-12-22)16(19(25)26)13-18(24)21(20)2/h3-6,16H,7-13H2,1-2H3,(H,25,26)
InChIKeyGJFCBJDWVYIKCY-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.85
Rot. Bonds4

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

1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72919781) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72919781
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1ccccc1CCC(=O)N1CCC2(CC1)C(C(=O)O)CC(=O)N2C
InChIInChI=1S/C20H26N2O4/c1-14-5-3-4-6-15(14)7-8-17(23)22-11-9-20(10-12-22)16(19(25)26)13-18(24)21(20)2/h3-6,16H,7-13H2,1-2H3,(H,25,26)
InChIKeyGJFCBJDWVYIKCY-UHFFFAOYSA-N
XLogP1.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72919781) is 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1ccccc1CCC(=O)N1CCC2(CC1)C(C(=O)O)CC(=O)N2C.
What is the InChIKey of 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is GJFCBJDWVYIKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14-5-3-4-6-15(14)7-8-17(23)22-11-9-20(10-12-22)16(19(25)26)13-18(24)21(20)2/h3-6,16H,7-13H2,1-2H3,(H,25,26).
What are the key properties of 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72919781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).