(3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid

C13H14F3NO5S — CID 56974584

IUPAC(3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(S)(C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCC2=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO5S/c1-11(23,13(14,15)16)10(22)17-5-12(4-6(17)9(20)21)7(18)2-3-8(12)19/h6,23H,2-5H2,1H3,(H,20,21)/t6-,11?/m0/s1
InChIKeyXZOUUABFSLGWQP-OCAOPBLFSA-N
MW353.32 g/mol
LogP0.84
Rot. Bonds2

About (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid

(3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 56974584) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID56974584
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name(3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESCC(S)(C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCC2=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO5S/c1-11(23,13(14,15)16)10(22)17-5-12(4-6(17)9(20)21)7(18)2-3-8(12)19/h6,23H,2-5H2,1H3,(H,20,21)/t6-,11?/m0/s1
InChIKeyXZOUUABFSLGWQP-OCAOPBLFSA-N
XLogP0.84
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 56974584) is (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid is CC(S)(C(=O)N1CC2(C[C@H]1C(=O)O)C(=O)CCC2=O)C(F)(F)F.
What is the InChIKey of (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is XZOUUABFSLGWQP-OCAOPBLFSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-11(23,13(14,15)16)10(22)17-5-12(4-6(17)9(20)21)7(18)2-3-8(12)19/h6,23H,2-5H2,1H3,(H,20,21)/t6-,11?/m0/s1.
What are the key properties of (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid?
(3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 353.32 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,9-dioxo-2-(3,3,3-trifluoro-2-methyl-2-sulfanylpropanoyl)-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 56974584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).