1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone

C20H27NO4S — CID 124821417

About 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone

1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone (PubChem CID 124821417) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
• PubChem CID: 124821417
• Molecular Formula: C20H27NO4S
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.17
• IUPAC Name: 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
• SMILES: Cc1ccccc1CC(=O)N1CC2(C1)[C@@H](COCC1CC1)CCS2(=O)=O
• InChI: InChI=1S/C20H27NO4S/c1-15-4-2-3-5-17(15)10-19(22)21-13-20(14-21)18(8-9-26(20,23)24)12-25-11-16-6-7-16/h2-5,16,18H,6-14H2,1H3/t18-/m1/s1
• InChIKey: NPLHAKMHOSFJGR-GOSISDBHSA-N
• XLogP: 1.98
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone?

The IUPAC name of 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone (CID 124821417) is 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone.

What is the SMILES notation for 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone?

The canonical SMILES for 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CC2(C1)[C@@H](COCC1CC1)CCS2(=O)=O.

What is the InChIKey of 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone?

The InChIKey is NPLHAKMHOSFJGR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-15-4-2-3-5-17(15)10-19(22)21-13-20(14-21)18(8-9-26(20,23)24)12-25-11-16-6-7-16/h2-5,16,18H,6-14H2,1H3/t18-/m1/s1.

What are the key properties of 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone?

1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 377.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 124821417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).