[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone

C13H17F2N3O3 — CID 110108531

IUPAC[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H17F2N3O3/c14-13(15)1-3-17(4-2-13)9-6-18(7-10(9)19)12(20)11-5-16-8-21-11/h5,8-10,19H,1-4,6-7H2/t9-,10-/m1/s1
InChIKeyCEQYRCHHLVHSAG-NXEZZACHSA-N
MW301.29 g/mol
LogP0.59
Rot. Bonds2

About [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone

[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone (PubChem CID 110108531) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
PubChem CID110108531
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H17F2N3O3/c14-13(15)1-3-17(4-2-13)9-6-18(7-10(9)19)12(20)11-5-16-8-21-11/h5,8-10,19H,1-4,6-7H2/t9-,10-/m1/s1
InChIKeyCEQYRCHHLVHSAG-NXEZZACHSA-N
XLogP0.59
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone (CID 110108531) is [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone is O=C(c1cnco1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The InChIKey is CEQYRCHHLVHSAG-NXEZZACHSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c14-13(15)1-3-17(4-2-13)9-6-18(7-10(9)19)12(20)11-5-16-8-21-11/h5,8-10,19H,1-4,6-7H2/t9-,10-/m1/s1.
What are the key properties of [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone has a molecular weight of 301.29 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 110108531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).