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

C24H32F2N2O4 — CID 178133661

IUPAC(3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cc(-c3ccccc3OC(F)F)no2)C1
InChIInChI=1S/C24H32F2N2O4/c1-5-10-24(21(29)30)12-16(23(2,3)4)13-28(15-24)14-17-11-19(27-32-17)18-8-6-7-9-20(18)31-22(25)26/h6-9,11,16,22H,5,10,12-15H2,1-4H3,(H,29,30)/t16-,24-/m1/s1
InChIKeyXUQHEYRGTVNNEW-VOIUYBSRSA-N
MW450.53 g/mol
LogP5.68
Rot. Bonds8

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

(3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 178133661) has the molecular formula C24H32F2N2O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID178133661
Molecular FormulaC24H32F2N2O4
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name(3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cc(-c3ccccc3OC(F)F)no2)C1
InChIInChI=1S/C24H32F2N2O4/c1-5-10-24(21(29)30)12-16(23(2,3)4)13-28(15-24)14-17-11-19(27-32-17)18-8-6-7-9-20(18)31-22(25)26/h6-9,11,16,22H,5,10,12-15H2,1-4H3,(H,29,30)/t16-,24-/m1/s1
InChIKeyXUQHEYRGTVNNEW-VOIUYBSRSA-N
XLogP5.68
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid (CID 178133661) is (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)C[C@@H](C(C)(C)C)CN(Cc2cc(-c3ccccc3OC(F)F)no2)C1.
What is the InChIKey of (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is XUQHEYRGTVNNEW-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H32F2N2O4/c1-5-10-24(21(29)30)12-16(23(2,3)4)13-28(15-24)14-17-11-19(27-32-17)18-8-6-7-9-20(18)31-22(25)26/h6-9,11,16,22H,5,10,12-15H2,1-4H3,(H,29,30)/t16-,24-/m1/s1.
What are the key properties of (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
(3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 450.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-tert-butyl-1-[[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 178133661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).