(3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C24H28N2O5 — CID 95658628

About (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658628) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95658628
• Molecular Formula: C24H28N2O5
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.20
• IUPAC Name: (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: COc1ccc(CC(=O)N2[C@H](C(=O)O)COC23CCN(Cc2ccccc2)CC3)cc1
• InChI: InChI=1S/C24H28N2O5/c1-30-20-9-7-18(8-10-20)15-22(27)26-21(23(28)29)17-31-24(26)11-13-25(14-12-24)16-19-5-3-2-4-6-19/h2-10,21H,11-17H2,1H3,(H,28,29)/t21-/m0/s1
• InChIKey: JRRROOQNTUYLKR-NRFANRHFSA-N
• XLogP: 2.54
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658628) is (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is COc1ccc(CC(=O)N2[C@H](C(=O)O)COC23CCN(Cc2ccccc2)CC3)cc1.

What is the InChIKey of (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is JRRROOQNTUYLKR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-30-20-9-7-18(8-10-20)15-22(27)26-21(23(28)29)17-31-24(26)11-13-25(14-12-24)16-19-5-3-2-4-6-19/h2-10,21H,11-17H2,1H3,(H,28,29)/t21-/m0/s1.

What are the key properties of (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).