tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C27H37F3N2O5 — CID 130187317

About tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 130187317) has the molecular formula C27H37F3N2O5 and a molecular weight of 526.60 g/mol. Its IUPAC name is tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 130187317
• Molecular Formula: C27H37F3N2O5
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.27
• IUPAC Name: tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2=C[C@H](CO)N(C(=O)OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C27H37F3N2O5/c1-25(2,3)36-23(34)17-9-11-31(12-10-17)22-14-19(27(28,29)30)7-8-21(22)18-13-20(16-33)32(15-18)24(35)37-26(4,5)6/h7-8,13-14,17,20,33H,9-12,15-16H2,1-6H3/t20-/m1/s1
• InChIKey: ZJSFJGQGKYAFHG-HXUWFJFHSA-N
• XLogP: 5.26
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 130187317) is tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2=C[C@H](CO)N(C(=O)OC(C)(C)C)C2)CC1.

What is the InChIKey of tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The InChIKey is ZJSFJGQGKYAFHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H37F3N2O5/c1-25(2,3)36-23(34)17-9-11-31(12-10-17)22-14-19(27(28,29)30)7-8-21(22)18-13-20(16-33)32(15-18)24(35)37-26(4,5)6/h7-8,13-14,17,20,33H,9-12,15-16H2,1-6H3/t20-/m1/s1.

What are the key properties of tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-[(5R)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130187317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).