methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate

C25H34F2N2O4 — CID 178133125

IUPACmethyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate
SMILESCCC[C@@]1(C(=O)OC)C[C@@H](C(C)(C)C)CN(Cc2cc(-c3ccccc3OC(F)F)no2)C1
InChIInChI=1S/C25H34F2N2O4/c1-6-11-25(22(30)31-5)13-17(24(2,3)4)14-29(16-25)15-18-12-20(28-33-18)19-9-7-8-10-21(19)32-23(26)27/h7-10,12,17,23H,6,11,13-16H2,1-5H3/t17-,25-/m1/s1
InChIKeyYBSVXJWATKVFJM-CRICUBBOSA-N
MW464.55 g/mol
LogP5.77
Rot. Bonds8

About methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate

methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate (PubChem CID 178133125) has the molecular formula C25H34F2N2O4 and a molecular weight of 464.55 g/mol. Its IUPAC name is methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate
PubChem CID178133125
Molecular FormulaC25H34F2N2O4
Molecular Weight464.55 g/mol
Exact Mass464.25
IUPAC Namemethyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate
SMILESCCC[C@@]1(C(=O)OC)C[C@@H](C(C)(C)C)CN(Cc2cc(-c3ccccc3OC(F)F)no2)C1
InChIInChI=1S/C25H34F2N2O4/c1-6-11-25(22(30)31-5)13-17(24(2,3)4)14-29(16-25)15-18-12-20(28-33-18)19-9-7-8-10-21(19)32-23(26)27/h7-10,12,17,23H,6,11,13-16H2,1-5H3/t17-,25-/m1/s1
InChIKeyYBSVXJWATKVFJM-CRICUBBOSA-N
XLogP5.77
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate?
The IUPAC name of methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate (CID 178133125) is methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate is CCC[C@@]1(C(=O)OC)C[C@@H](C(C)(C)C)CN(Cc2cc(-c3ccccc3OC(F)F)no2)C1.
What is the InChIKey of methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate?
The InChIKey is YBSVXJWATKVFJM-CRICUBBOSA-N. The full InChI is InChI=1S/C25H34F2N2O4/c1-6-11-25(22(30)31-5)13-17(24(2,3)4)14-29(16-25)15-18-12-20(28-33-18)19-9-7-8-10-21(19)32-23(26)27/h7-10,12,17,23H,6,11,13-16H2,1-5H3/t17-,25-/m1/s1.
What are the key properties of methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate?
methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylate is sourced from PubChem (CID 178133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).