3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid

C12H15NO4S — CID 21414158

IUPAC3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSC1CC2CC1C1C(=O)NC(=O)C21
InChIInChI=1S/C12H15NO4S/c14-8(15)1-2-18-7-4-5-3-6(7)10-9(5)11(16)13-12(10)17/h5-7,9-10H,1-4H2,(H,14,15)(H,13,16,17)
InChIKeyJGUXCEWRXBKHLN-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.49
Rot. Bonds4

About 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid

3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid (PubChem CID 21414158) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid
PubChem CID21414158
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSC1CC2CC1C1C(=O)NC(=O)C21
InChIInChI=1S/C12H15NO4S/c14-8(15)1-2-18-7-4-5-3-6(7)10-9(5)11(16)13-12(10)17/h5-7,9-10H,1-4H2,(H,14,15)(H,13,16,17)
InChIKeyJGUXCEWRXBKHLN-UHFFFAOYSA-N
XLogP0.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid (CID 21414158) is 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid is O=C(O)CCSC1CC2CC1C1C(=O)NC(=O)C21.
What is the InChIKey of 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid?
The InChIKey is JGUXCEWRXBKHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-8(15)1-2-18-7-4-5-3-6(7)10-9(5)11(16)13-12(10)17/h5-7,9-10H,1-4H2,(H,14,15)(H,13,16,17).
What are the key properties of 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid?
3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 21414158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).