(2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one

C12H16F2N4O2 — CID 171632097

IUPAC(2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one
SMILESCC[C@H](Nc1nnco1)C(=O)N1CC[C@@]2(C1)CC2(F)F
InChIInChI=1S/C12H16F2N4O2/c1-2-8(16-10-17-15-7-20-10)9(19)18-4-3-11(6-18)5-12(11,13)14/h7-8H,2-6H2,1H3,(H,16,17)/t8-,11-/m0/s1
InChIKeySQCBAZDGOPSRPJ-KWQFWETISA-N
MW286.28 g/mol
LogP1.52
Rot. Bonds4

About (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one

(2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one (PubChem CID 171632097) has the molecular formula C12H16F2N4O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one
PubChem CID171632097
Molecular FormulaC12H16F2N4O2
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one
SMILESCC[C@H](Nc1nnco1)C(=O)N1CC[C@@]2(C1)CC2(F)F
InChIInChI=1S/C12H16F2N4O2/c1-2-8(16-10-17-15-7-20-10)9(19)18-4-3-11(6-18)5-12(11,13)14/h7-8H,2-6H2,1H3,(H,16,17)/t8-,11-/m0/s1
InChIKeySQCBAZDGOPSRPJ-KWQFWETISA-N
XLogP1.52
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one?
The IUPAC name of (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one (CID 171632097) is (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one is CC[C@H](Nc1nnco1)C(=O)N1CC[C@@]2(C1)CC2(F)F.
What is the InChIKey of (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one?
The InChIKey is SQCBAZDGOPSRPJ-KWQFWETISA-N. The full InChI is InChI=1S/C12H16F2N4O2/c1-2-8(16-10-17-15-7-20-10)9(19)18-4-3-11(6-18)5-12(11,13)14/h7-8H,2-6H2,1H3,(H,16,17)/t8-,11-/m0/s1.
What are the key properties of (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one?
(2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one has a molecular weight of 286.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-2-(1,3,4-oxadiazol-2-ylamino)butan-1-one is sourced from PubChem (CID 171632097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).