(3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid

C15H16F3NO6S — CID 22818911

IUPAC(3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(=O)SCC(C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCC2=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO6S/c1-7(20)26-5-8(15(16,17)18)12(23)19-6-14(4-9(19)13(24)25)10(21)2-3-11(14)22/h8-9H,2-6H2,1H3,(H,24,25)/t8?,9-/m0/s1
InChIKeyBAPAPYNGKSPYCX-GKAPJAKFSA-N
MW395.36 g/mol
LogP1.05
Rot. Bonds4

About (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid

(3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 22818911) has the molecular formula C15H16F3NO6S and a molecular weight of 395.36 g/mol. Its IUPAC name is (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID22818911
Molecular FormulaC15H16F3NO6S
Molecular Weight395.36 g/mol
Exact Mass395.07
IUPAC Name(3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(=O)SCC(C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCC2=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO6S/c1-7(20)26-5-8(15(16,17)18)12(23)19-6-14(4-9(19)13(24)25)10(21)2-3-11(14)22/h8-9H,2-6H2,1H3,(H,24,25)/t8?,9-/m0/s1
InChIKeyBAPAPYNGKSPYCX-GKAPJAKFSA-N
XLogP1.05
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 22818911) is (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is CC(=O)SCC(C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCC2=O)C(F)(F)F.
What is the InChIKey of (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is BAPAPYNGKSPYCX-GKAPJAKFSA-N. The full InChI is InChI=1S/C15H16F3NO6S/c1-7(20)26-5-8(15(16,17)18)12(23)19-6-14(4-9(19)13(24)25)10(21)2-3-11(14)22/h8-9H,2-6H2,1H3,(H,24,25)/t8?,9-/m0/s1.
What are the key properties of (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid?
(3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 395.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]-6,9-dioxo-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 22818911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).