(2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H23N3O5 — CID 24902618

About (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 24902618) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 24902618
• Molecular Formula: C16H23N3O5
• Molecular Weight: 337.38 g/mol
• Exact Mass: 337.16
• IUPAC Name: (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CCc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)ncn1
• InChI: InChI=1S/C16H23N3O5/c1-5-10-6-13(18-9-17-10)23-11-7-12(14(20)21)19(8-11)15(22)24-16(2,3)4/h6,9,11-12H,5,7-8H2,1-4H3,(H,20,21)/t11-,12-/m0/s1
• InChIKey: ZTGUOTTYOKGYKJ-RYUDHWBXSA-N
• XLogP: 1.88
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.38
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 24902618) is (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)ncn1.

What is the InChIKey of (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZTGUOTTYOKGYKJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-5-10-6-13(18-9-17-10)23-11-7-12(14(20)21)19(8-11)15(22)24-16(2,3)4/h6,9,11-12H,5,7-8H2,1-4H3,(H,20,21)/t11-,12-/m0/s1.

What are the key properties of (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(6-ethylpyrimidin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24902618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).