2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid

C13H17F2N3O3 — CID 150483656

IUPAC2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCN1CCC(F)(F)CC1)O2
InChIInChI=1S/C13H17F2N3O3/c14-13(15)2-5-17(6-3-13)4-1-9-8-18-11(21-9)7-10(16-18)12(19)20/h7,9H,1-6,8H2,(H,19,20)
InChIKeyHUIWSAYHXQXLGW-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.46
Rot. Bonds4

About 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid

2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (PubChem CID 150483656) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
PubChem CID150483656
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CC(CCN1CCC(F)(F)CC1)O2
InChIInChI=1S/C13H17F2N3O3/c14-13(15)2-5-17(6-3-13)4-1-9-8-18-11(21-9)7-10(16-18)12(19)20/h7,9H,1-6,8H2,(H,19,20)
InChIKeyHUIWSAYHXQXLGW-UHFFFAOYSA-N
XLogP1.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-hydroxypropyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
CID 150525086
2-[3-(2,2-difluoroethoxy)propyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
CID 167413980
2-[2-(2,2,2-trifluoroethoxy)ethoxymethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
CID 150513468
6,6-difluoro-5-methyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid
CID 150202601
(6S)-6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid
CID 130366723
5-[2-(1-fluoroethoxy)ethyl]-N-oxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 166655099
3,3-difluoro-1-[2-(oxiran-2-yl)ethyl]pyrrolidine
CID 130656116
4-[(4,4-difluoropiperidine-1-carbonyl)amino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 166273794
6-ethyl-6-hydroxy-7,8-dihydro-5H-pyrazolo[5,1-b][1,3]oxazepine-2-carboxylic acid
CID 167414340
spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclobutane]-2-carboxylic acid
CID 86277757
3-(4,4-difluoroazepan-1-yl)propanoic acid
CID 115025049
1-[2-(1,4-dioxan-2-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 138808593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The IUPAC name of 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid (CID 150483656) is 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is O=C(O)c1cc2n(n1)CC(CCN1CCC(F)(F)CC1)O2.
What is the InChIKey of 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
The InChIKey is HUIWSAYHXQXLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c14-13(15)2-5-17(6-3-13)4-1-9-8-18-11(21-9)7-10(16-18)12(19)20/h7,9H,1-6,8H2,(H,19,20).
What are the key properties of 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid?
2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid is sourced from PubChem (CID 150483656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).