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

C23H30F2N2O4 — CID 178133617

IUPACmethyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(C(C)c2cc(-c3ccccc3OC(F)F)no2)C1
InChIInChI=1S/C23H30F2N2O4/c1-14(27-12-15(21(28)29-5)10-16(13-27)23(2,3)4)20-11-18(26-31-20)17-8-6-7-9-19(17)30-22(24)25/h6-9,11,14-16,22H,10,12-13H2,1-5H3/t14?,15-,16-/m1/s1
InChIKeyPRCAKRGWLJDALR-ANGDWKNPSA-N
MW436.50 g/mol
LogP5.16
Rot. Bonds6

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

methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate (PubChem CID 178133617) has the molecular formula C23H30F2N2O4 and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate
PubChem CID178133617
Molecular FormulaC23H30F2N2O4
Molecular Weight436.50 g/mol
Exact Mass436.22
IUPAC Namemethyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(C(C)c2cc(-c3ccccc3OC(F)F)no2)C1
InChIInChI=1S/C23H30F2N2O4/c1-14(27-12-15(21(28)29-5)10-16(13-27)23(2,3)4)20-11-18(26-31-20)17-8-6-7-9-19(17)30-22(24)25/h6-9,11,14-16,22H,10,12-13H2,1-5H3/t14?,15-,16-/m1/s1
InChIKeyPRCAKRGWLJDALR-ANGDWKNPSA-N
XLogP5.16
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.16
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-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate (CID 178133617) is methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate is COC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN(C(C)c2cc(-c3ccccc3OC(F)F)no2)C1.
What is the InChIKey of methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate?
The InChIKey is PRCAKRGWLJDALR-ANGDWKNPSA-N. The full InChI is InChI=1S/C23H30F2N2O4/c1-14(27-12-15(21(28)29-5)10-16(13-27)23(2,3)4)20-11-18(26-31-20)17-8-6-7-9-19(17)30-22(24)25/h6-9,11,14-16,22H,10,12-13H2,1-5H3/t14?,15-,16-/m1/s1.
What are the key properties of methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate?
methyl (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate has a molecular weight of 436.50 g/mol, XLogP of 5.16, 6 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-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 178133617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).