(3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H28N2O3 — CID 97147081

About (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97147081) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 97147081
• Molecular Formula: C21H28N2O3
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.21
• IUPAC Name: (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CC(=O)N1CC2(CCN(C/C(C)=C/c3ccccc3)CC2)C[C@H]1C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-16(12-18-6-4-3-5-7-18)14-22-10-8-21(9-11-22)13-19(20(25)26)23(15-21)17(2)24/h3-7,12,19H,8-11,13-15H2,1-2H3,(H,25,26)/b16-12+/t19-/m0/s1
• InChIKey: KAIWBUYJSDTJPY-BAILOTOSSA-N
• XLogP: 2.88
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97147081) is (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(C/C(C)=C/c3ccccc3)CC2)C[C@H]1C(=O)O.

What is the InChIKey of (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is KAIWBUYJSDTJPY-BAILOTOSSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-16(12-18-6-4-3-5-7-18)14-22-10-8-21(9-11-22)13-19(20(25)26)23(15-21)17(2)24/h3-7,12,19H,8-11,13-15H2,1-2H3,(H,25,26)/b16-12+/t19-/m0/s1.

What are the key properties of (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97147081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).