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

C25H32F3NO5 — CID 169066803

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

tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate (PubChem CID 169066803) has the molecular formula C25H32F3NO5 and a molecular weight of 483.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
• PubChem CID: 169066803
• Molecular Formula: C25H32F3NO5
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.22
• IUPAC Name: tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
• SMILES: COc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@]2(C)CCCN(C(=O)OC(C)(C)C)C2)cc1C
• InChI: InChI=1S/C25H32F3NO5/c1-15-12-19(33-20(15)17-9-8-16(25(26,27)28)13-18(17)32-6)21(30)24(5)10-7-11-29(14-24)22(31)34-23(2,3)4/h8-9,12-13,21,30H,7,10-11,14H2,1-6H3/t21?,24-/m1/s1
• InChIKey: ALVSJLNHDHKEMQ-MQNHUJCZSA-N
• XLogP: 6.35
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate (CID 169066803) is tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate.

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

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

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

The InChIKey is ALVSJLNHDHKEMQ-MQNHUJCZSA-N. The full InChI is InChI=1S/C25H32F3NO5/c1-15-12-19(33-20(15)17-9-8-16(25(26,27)28)13-18(17)32-6)21(30)24(5)10-7-11-29(14-24)22(31)34-23(2,3)4/h8-9,12-13,21,30H,7,10-11,14H2,1-6H3/t21?,24-/m1/s1.

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

tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 6.35, 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-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169066803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).