5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

C13H15F2N3O4 — CID 154870862

IUPAC5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESO=C(N1CCC(c2n[nH]c(=O)o2)CC1)[C@]12COC[C@H]1C2(F)F
InChIInChI=1S/C13H15F2N3O4/c14-13(15)8-5-21-6-12(8,13)10(19)18-3-1-7(2-4-18)9-16-17-11(20)22-9/h7-8H,1-6H2,(H,17,20)/t8-,12+/m1/s1
InChIKeyFTRYDTYBYNRMQX-PELKAZGASA-N
MW315.28 g/mol
LogP0.35
Rot. Bonds2

About 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 154870862) has the molecular formula C13H15F2N3O4 and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID154870862
Molecular FormulaC13H15F2N3O4
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC Name5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESO=C(N1CCC(c2n[nH]c(=O)o2)CC1)[C@]12COC[C@H]1C2(F)F
InChIInChI=1S/C13H15F2N3O4/c14-13(15)8-5-21-6-12(8,13)10(19)18-3-1-7(2-4-18)9-16-17-11(20)22-9/h7-8H,1-6H2,(H,17,20)/t8-,12+/m1/s1
InChIKeyFTRYDTYBYNRMQX-PELKAZGASA-N
XLogP0.35
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (CID 154870862) is 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is O=C(N1CCC(c2n[nH]c(=O)o2)CC1)[C@]12COC[C@H]1C2(F)F.
What is the InChIKey of 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is FTRYDTYBYNRMQX-PELKAZGASA-N. The full InChI is InChI=1S/C13H15F2N3O4/c14-13(15)8-5-21-6-12(8,13)10(19)18-3-1-7(2-4-18)9-16-17-11(20)22-9/h7-8H,1-6H2,(H,17,20)/t8-,12+/m1/s1.
What are the key properties of 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 315.28 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1R,5S)-6,6-difluoro-3-oxabicyclo[3.1.0]hexane-1-carbonyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 154870862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).