2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid

C17H20N2O3 — CID 58553984

IUPAC2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid
SMILESCc1ccccc1C1=NC2(CCCCC2)N(CC(=O)O)C1=O
InChIInChI=1S/C17H20N2O3/c1-12-7-3-4-8-13(12)15-16(22)19(11-14(20)21)17(18-15)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyWQXXCQSBTQRXHK-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.37
Rot. Bonds3

About 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid

2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid (PubChem CID 58553984) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid
PubChem CID58553984
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid
SMILESCc1ccccc1C1=NC2(CCCCC2)N(CC(=O)O)C1=O
InChIInChI=1S/C17H20N2O3/c1-12-7-3-4-8-13(12)15-16(22)19(11-14(20)21)17(18-15)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyWQXXCQSBTQRXHK-UHFFFAOYSA-N
XLogP2.37
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid (CID 58553984) is 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid is Cc1ccccc1C1=NC2(CCCCC2)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid?
The InChIKey is WQXXCQSBTQRXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12-7-3-4-8-13(12)15-16(22)19(11-14(20)21)17(18-15)9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid?
2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid has a molecular weight of 300.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetic acid is sourced from PubChem (CID 58553984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).