(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H23ClN2O4 — CID 97127872

About (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97127872) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 97127872
• Molecular Formula: C19H23ClN2O4
• Molecular Weight: 378.86 g/mol
• Exact Mass: 378.13
• IUPAC Name: (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CC(=O)N1CC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C[C@H]1C(=O)O
• InChI: InChI=1S/C19H23ClN2O4/c1-13(23)22-12-19(11-16(22)18(25)26)6-8-21(9-7-19)17(24)10-14-2-4-15(20)5-3-14/h2-5,16H,6-12H2,1H3,(H,25,26)/t16-/m0/s1
• InChIKey: MBFRUNSUAFUUDB-INIZCTEOSA-N
• XLogP: 2.20
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.86
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97127872) is (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C[C@H]1C(=O)O.

What is the InChIKey of (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is MBFRUNSUAFUUDB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-13(23)22-12-19(11-16(22)18(25)26)6-8-21(9-7-19)17(24)10-14-2-4-15(20)5-3-14/h2-5,16H,6-12H2,1H3,(H,25,26)/t16-/m0/s1.

What are the key properties of (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 378.86 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97127872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).