8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C21H28N2O4 — CID 72887641

IUPAC8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1cc(C)cc(CCC(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1
InChIInChI=1S/C21H28N2O4/c1-14-10-15(2)12-16(11-14)4-5-18(24)23-8-6-21(7-9-23)17(20(26)27)13-19(25)22(21)3/h10-12,17H,4-9,13H2,1-3H3,(H,26,27)
InChIKeyQOMSDSQHWWQKQH-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.16
Rot. Bonds4

About 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72887641) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72887641
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1cc(C)cc(CCC(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1
InChIInChI=1S/C21H28N2O4/c1-14-10-15(2)12-16(11-14)4-5-18(24)23-8-6-21(7-9-23)17(20(26)27)13-19(25)22(21)3/h10-12,17H,4-9,13H2,1-3H3,(H,26,27)
InChIKeyQOMSDSQHWWQKQH-UHFFFAOYSA-N
XLogP2.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72887641) is 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1cc(C)cc(CCC(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1.
What is the InChIKey of 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is QOMSDSQHWWQKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14-10-15(2)12-16(11-14)4-5-18(24)23-8-6-21(7-9-23)17(20(26)27)13-19(25)22(21)3/h10-12,17H,4-9,13H2,1-3H3,(H,26,27).
What are the key properties of 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3,5-dimethylphenyl)propanoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72887641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).