(3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H27FN2O3 — CID 95874086

About (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95874086) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95874086
• Molecular Formula: C21H27FN2O3
• Molecular Weight: 374.46 g/mol
• Exact Mass: 374.20
• IUPAC Name: (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1ccc(F)c(CN2CC3(CCN(C(=O)C4CC4)CC3)C[C@@H]2C(=O)O)c1
• InChI: InChI=1S/C21H27FN2O3/c1-14-2-5-17(22)16(10-14)12-24-13-21(11-18(24)20(26)27)6-8-23(9-7-21)19(25)15-3-4-15/h2,5,10,15,18H,3-4,6-9,11-13H2,1H3,(H,26,27)/t18-/m1/s1
• InChIKey: JPBMSRKCQKSXKV-GOSISDBHSA-N
• XLogP: 2.81
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.46
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95874086) is (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccc(F)c(CN2CC3(CCN(C(=O)C4CC4)CC3)C[C@@H]2C(=O)O)c1.

What is the InChIKey of (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is JPBMSRKCQKSXKV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-14-2-5-17(22)16(10-14)12-24-13-21(11-18(24)20(26)27)6-8-23(9-7-21)19(25)15-3-4-15/h2,5,10,15,18H,3-4,6-9,11-13H2,1H3,(H,26,27)/t18-/m1/s1.

What are the key properties of (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-(cyclopropanecarbonyl)-2-[(2-fluoro-5-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95874086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).