(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one

C21H24F3NO5S — CID 165035056

IUPAC(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC3(CC(Cc4cccc(S(=O)(=O)C(F)(F)F)c4)C3)C2)CO1
InChIInChI=1S/C21H24F3NO5S/c22-21(23,24)31(28,29)17-3-1-2-14(7-17)6-16-9-20(10-16)12-25(13-20)18(26)5-4-15-8-19(27)30-11-15/h1-3,7,15-16H,4-6,8-13H2/t15-/m0/s1
InChIKeyNGHNLICGTSSNJJ-HNNXBMFYSA-N
MW459.49 g/mol
LogP3.10
Rot. Bonds6

About (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one

(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one (PubChem CID 165035056) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
PubChem CID165035056
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC3(CC(Cc4cccc(S(=O)(=O)C(F)(F)F)c4)C3)C2)CO1
InChIInChI=1S/C21H24F3NO5S/c22-21(23,24)31(28,29)17-3-1-2-14(7-17)6-16-9-20(10-16)12-25(13-20)18(26)5-4-15-8-19(27)30-11-15/h1-3,7,15-16H,4-6,8-13H2/t15-/m0/s1
InChIKeyNGHNLICGTSSNJJ-HNNXBMFYSA-N
XLogP3.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one?
The IUPAC name of (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one (CID 165035056) is (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one is O=C1C[C@H](CCC(=O)N2CC3(CC(Cc4cccc(S(=O)(=O)C(F)(F)F)c4)C3)C2)CO1.
What is the InChIKey of (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one?
The InChIKey is NGHNLICGTSSNJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F3NO5S/c22-21(23,24)31(28,29)17-3-1-2-14(7-17)6-16-9-20(10-16)12-25(13-20)18(26)5-4-15-8-19(27)30-11-15/h1-3,7,15-16H,4-6,8-13H2/t15-/m0/s1.
What are the key properties of (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one?
(4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one has a molecular weight of 459.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-oxo-3-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one is sourced from PubChem (CID 165035056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).