tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate

C24H30F3NO5 — CID 169066738

About tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 169066738) has the molecular formula C24H30F3NO5 and a molecular weight of 469.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 169066738
• Molecular Formula: C24H30F3NO5
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.21
• IUPAC Name: tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate
• SMILES: COc1cc(C(F)(F)F)ccc1-c1oc([C@H](O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1C
• InChI: InChI=1S/C24H30F3NO5/c1-14-11-19(20(29)15-7-6-10-28(13-15)22(30)33-23(2,3)4)32-21(14)17-9-8-16(24(25,26)27)12-18(17)31-5/h8-9,11-12,15,20,29H,6-7,10,13H2,1-5H3/t15-,20-/m1/s1
• InChIKey: OBDJNDRACQJTAF-FOIQADDNSA-N
• XLogP: 5.96
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate (CID 169066738) is tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1oc([C@H](O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1C.

What is the InChIKey of tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate?

The InChIKey is OBDJNDRACQJTAF-FOIQADDNSA-N. The full InChI is InChI=1S/C24H30F3NO5/c1-14-11-19(20(29)15-7-6-10-28(13-15)22(30)33-23(2,3)4)32-21(14)17-9-8-16(24(25,26)27)12-18(17)31-5/h8-9,11-12,15,20,29H,6-7,10,13H2,1-5H3/t15-,20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(R)-hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169066738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).