tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate

C22H25F3N4O4 — CID 157379468

About tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate (PubChem CID 157379468) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
• PubChem CID: 157379468
• Molecular Formula: C22H25F3N4O4
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.18
• IUPAC Name: tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
• InChI: InChI=1S/C22H25F3N4O4/c1-21(2,3)33-20(32)29-9-8-17(31)19(29)16(30)6-5-14-10-15(28-12-27-14)13-4-7-18(26-11-13)22(23,24)25/h4,7,10-12,17,19,31H,5-6,8-9H2,1-3H3/t17-,19+/m0/s1
• InChIKey: USEOOQIBMAHOSZ-PKOBYXMFSA-N
• XLogP: 3.43
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate (CID 157379468) is tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.

What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate?

The InChIKey is USEOOQIBMAHOSZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-21(2,3)33-20(32)29-9-8-17(31)19(29)16(30)6-5-14-10-15(28-12-27-14)13-4-7-18(26-11-13)22(23,24)25/h4,7,10-12,17,19,31H,5-6,8-9H2,1-3H3/t17-,19+/m0/s1.

What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate has a molecular weight of 466.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157379468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).