3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid

C20H26F2N4O4S — CID 144847302

About 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid

3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid (PubChem CID 144847302) has the molecular formula C20H26F2N4O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
• PubChem CID: 144847302
• Molecular Formula: C20H26F2N4O4S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.16
• IUPAC Name: 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C(C)(C)[C@@H]2CCC(=O)O)NC(c2nccs2)=NC1
• InChI: InChI=1S/C20H26F2N4O4S/c1-4-30-18(29)12-9-24-16(17-23-7-8-31-17)25-13(12)10-26-11-20(21,22)19(2,3)14(26)5-6-15(27)28/h7-8,14H,4-6,9-11H2,1-3H3,(H,24,25)(H,27,28)/t14-/m0/s1
• InChIKey: HNAZPNQALSOZRQ-AWEZNQCLSA-N
• XLogP: 2.52
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid (CID 144847302) is 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)C(C)(C)[C@@H]2CCC(=O)O)NC(c2nccs2)=NC1.

What is the InChIKey of 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?

The InChIKey is HNAZPNQALSOZRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26F2N4O4S/c1-4-30-18(29)12-9-24-16(17-23-7-8-31-17)25-13(12)10-26-11-20(21,22)19(2,3)14(26)5-6-15(27)28/h7-8,14H,4-6,9-11H2,1-3H3,(H,24,25)(H,27,28)/t14-/m0/s1.

What are the key properties of 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid?

3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid has a molecular weight of 456.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 144847302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).