2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C21H30N2O3 — CID 70718478

About 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 70718478) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• PubChem CID: 70718478
• Molecular Formula: C21H30N2O3
• Molecular Weight: 358.48 g/mol
• Exact Mass: 358.23
• IUPAC Name: 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• SMILES: CCc1ccccc1CN1CCC2(CCC(=O)N(C(C)C(=O)O)C2)CC1
• InChI: InChI=1S/C21H30N2O3/c1-3-17-6-4-5-7-18(17)14-22-12-10-21(11-13-22)9-8-19(24)23(15-21)16(2)20(25)26/h4-7,16H,3,8-15H2,1-2H3,(H,25,26)
• InChIKey: MWQISMPDAYJDRH-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?

The IUPAC name of 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 70718478) is 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

What is the SMILES notation for 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?

The canonical SMILES for 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is CCc1ccccc1CN1CCC2(CCC(=O)N(C(C)C(=O)O)C2)CC1.

What is the InChIKey of 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?

The InChIKey is MWQISMPDAYJDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-17-6-4-5-7-18(17)14-22-12-10-21(11-13-22)9-8-19(24)23(15-21)16(2)20(25)26/h4-7,16H,3,8-15H2,1-2H3,(H,25,26).

What are the key properties of 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?

2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 358.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 70718478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).