5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one

C13H19F2N3O2 — CID 56959875

IUPAC5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@H](CN3CCC(F)(F)C3)C2)o[nH]1
InChIInChI=1S/C13H19F2N3O2/c14-13(15)2-4-18(8-13)7-10-5-9(1-3-16-10)11-6-12(19)17-20-11/h6,9-10,16H,1-5,7-8H2,(H,17,19)/t9-,10-/m0/s1
InChIKeyKLYQRVPYWGDCKT-UWVGGRQHSA-N
MW287.31 g/mol
LogP1.14
Rot. Bonds3

About 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one

5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 56959875) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
PubChem CID56959875
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one
SMILESO=c1cc([C@H]2CCN[C@H](CN3CCC(F)(F)C3)C2)o[nH]1
InChIInChI=1S/C13H19F2N3O2/c14-13(15)2-4-18(8-13)7-10-5-9(1-3-16-10)11-6-12(19)17-20-11/h6,9-10,16H,1-5,7-8H2,(H,17,19)/t9-,10-/m0/s1
InChIKeyKLYQRVPYWGDCKT-UWVGGRQHSA-N
XLogP1.14
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The IUPAC name of 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 56959875) is 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is O=c1cc([C@H]2CCN[C@H](CN3CCC(F)(F)C3)C2)o[nH]1.
What is the InChIKey of 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
The InChIKey is KLYQRVPYWGDCKT-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c14-13(15)2-4-18(8-13)7-10-5-9(1-3-16-10)11-6-12(19)17-20-11/h6,9-10,16H,1-5,7-8H2,(H,17,19)/t9-,10-/m0/s1.
What are the key properties of 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one?
5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 287.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 56959875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).