2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole

C15H17FN4O4 — CID 70845997

IUPAC2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole
SMILESCC1OC(c2coc(N3CC[C@H](Oc4ncccn4)[C@H](F)C3)n2)O1
InChIInChI=1S/C15H17FN4O4/c1-9-22-13(23-9)11-8-21-15(19-11)20-6-3-12(10(16)7-20)24-14-17-4-2-5-18-14/h2,4-5,8-10,12-13H,3,6-7H2,1H3/t9?,10-,12+,13?/m1/s1
InChIKeyYQHNCQYXMKFMDW-FYLGKEKYSA-N
MW336.32 g/mol
LogP1.85
Rot. Bonds4

About 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole

2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole (PubChem CID 70845997) has the molecular formula C15H17FN4O4 and a molecular weight of 336.32 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole
PubChem CID70845997
Molecular FormulaC15H17FN4O4
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole
SMILESCC1OC(c2coc(N3CC[C@H](Oc4ncccn4)[C@H](F)C3)n2)O1
InChIInChI=1S/C15H17FN4O4/c1-9-22-13(23-9)11-8-21-15(19-11)20-6-3-12(10(16)7-20)24-14-17-4-2-5-18-14/h2,4-5,8-10,12-13H,3,6-7H2,1H3/t9?,10-,12+,13?/m1/s1
InChIKeyYQHNCQYXMKFMDW-FYLGKEKYSA-N
XLogP1.85
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole?
The IUPAC name of 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole (CID 70845997) is 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole is CC1OC(c2coc(N3CC[C@H](Oc4ncccn4)[C@H](F)C3)n2)O1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole?
The InChIKey is YQHNCQYXMKFMDW-FYLGKEKYSA-N. The full InChI is InChI=1S/C15H17FN4O4/c1-9-22-13(23-9)11-8-21-15(19-11)20-6-3-12(10(16)7-20)24-14-17-4-2-5-18-14/h2,4-5,8-10,12-13H,3,6-7H2,1H3/t9?,10-,12+,13?/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole?
2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole has a molecular weight of 336.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-4-pyrimidin-2-yloxypiperidin-1-yl]-4-(4-methyl-1,3-dioxetan-2-yl)-1,3-oxazole is sourced from PubChem (CID 70845997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).