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

C13H14F3NO5S — CID 22818890

IUPAC(3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)C(CS)C(F)(F)F)C(=O)CCC2=O
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)6(4-23)10(20)17-5-12(3-7(17)11(21)22)8(18)1-2-9(12)19/h6-7,23H,1-5H2,(H,21,22)/t6?,7-/m0/s1
InChIKeyPTCYIWMGYCDFJR-MLWJPKLSSA-N
MW353.32 g/mol
LogP0.70
Rot. Bonds3

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

(3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 22818890) 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-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
PubChem CID22818890
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name(3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CN1C(=O)C(CS)C(F)(F)F)C(=O)CCC2=O
InChIInChI=1S/C13H14F3NO5S/c14-13(15,16)6(4-23)10(20)17-5-12(3-7(17)11(21)22)8(18)1-2-9(12)19/h6-7,23H,1-5H2,(H,21,22)/t6?,7-/m0/s1
InChIKeyPTCYIWMGYCDFJR-MLWJPKLSSA-N
XLogP0.70
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 50.70
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-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of (3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid (CID 22818890) is (3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for (3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for (3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CN1C(=O)C(CS)C(F)(F)F)C(=O)CCC2=O.
What is the InChIKey of (3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is PTCYIWMGYCDFJR-MLWJPKLSSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c14-13(15,16)6(4-23)10(20)17-5-12(3-7(17)11(21)22)8(18)1-2-9(12)19/h6-7,23H,1-5H2,(H,21,22)/t6?,7-/m0/s1.
What are the key properties of (3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid?
(3S)-6,9-dioxo-2-[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 353.32 g/mol, XLogP of 0.70, 3 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-(sulfanylmethyl)propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 22818890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).