tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate

C24H31ClF3N3O4 — CID 71137840

About tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate

tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate (PubChem CID 71137840) has the molecular formula C24H31ClF3N3O4 and a molecular weight of 517.98 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate
• PubChem CID: 71137840
• Molecular Formula: C24H31ClF3N3O4
• Molecular Weight: 517.98 g/mol
• Exact Mass: 517.20
• IUPAC Name: tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nc(CO)co2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31ClF3N3O4/c1-5-19-11-20(6-7-30(19)22(33)35-23(2,3)4)31(21-29-18(13-32)14-34-21)12-15-8-16(24(26,27)28)10-17(25)9-15/h8-10,14,19-20,32H,5-7,11-13H2,1-4H3/t19-,20-/m1/s1
• InChIKey: OYSLQQVVPDKIQA-WOJBJXKFSA-N
• XLogP: 6.02
• TPSA: 79.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.98
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate (CID 71137840) is tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nc(CO)co2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate?

The InChIKey is OYSLQQVVPDKIQA-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H31ClF3N3O4/c1-5-19-11-20(6-7-30(19)22(33)35-23(2,3)4)31(21-29-18(13-32)14-34-21)12-15-8-16(24(26,27)28)10-17(25)9-15/h8-10,14,19-20,32H,5-7,11-13H2,1-4H3/t19-,20-/m1/s1.

What are the key properties of tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate?

tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate has a molecular weight of 517.98 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[4-(hydroxymethyl)-1,3-oxazol-2-yl]amino]-2-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 71137840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).