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

C22H28F2N2O4 — CID 178134338

IUPAC(3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid
SMILESCC(c1cc(-c2ccccc2OC(F)F)no1)N1C[C@H](C(=O)O)C[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H28F2N2O4/c1-13(26-11-14(20(27)28)9-15(12-26)22(2,3)4)19-10-17(25-30-19)16-7-5-6-8-18(16)29-21(23)24/h5-8,10,13-15,21H,9,11-12H2,1-4H3,(H,27,28)/t13?,14-,15-/m1/s1
InChIKeyLTWPHNYBOZJAGG-JVIGXAJISA-N
MW422.47 g/mol
LogP5.07
Rot. Bonds6

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

(3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid (PubChem CID 178134338) has the molecular formula C22H28F2N2O4 and a molecular weight of 422.47 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid
PubChem CID178134338
Molecular FormulaC22H28F2N2O4
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name(3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid
SMILESCC(c1cc(-c2ccccc2OC(F)F)no1)N1C[C@H](C(=O)O)C[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H28F2N2O4/c1-13(26-11-14(20(27)28)9-15(12-26)22(2,3)4)19-10-17(25-30-19)16-7-5-6-8-18(16)29-21(23)24/h5-8,10,13-15,21H,9,11-12H2,1-4H3,(H,27,28)/t13?,14-,15-/m1/s1
InChIKeyLTWPHNYBOZJAGG-JVIGXAJISA-N
XLogP5.07
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.07
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-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid (CID 178134338) is (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid is CC(c1cc(-c2ccccc2OC(F)F)no1)N1C[C@H](C(=O)O)C[C@@H](C(C)(C)C)C1.
What is the InChIKey of (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid?
The InChIKey is LTWPHNYBOZJAGG-JVIGXAJISA-N. The full InChI is InChI=1S/C22H28F2N2O4/c1-13(26-11-14(20(27)28)9-15(12-26)22(2,3)4)19-10-17(25-30-19)16-7-5-6-8-18(16)29-21(23)24/h5-8,10,13-15,21H,9,11-12H2,1-4H3,(H,27,28)/t13?,14-,15-/m1/s1.
What are the key properties of (3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid?
(3R,5S)-5-tert-butyl-1-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 422.47 g/mol, XLogP of 5.07, 6 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-[1-[3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-5-yl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 178134338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).