1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid

C12H20NO5S+ — CID 57319189

IUPAC1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid
SMILESCOC(=O)CC(CS)C(=O)[N+]1(C(=O)O)CCCCC1
InChIInChI=1S/C12H19NO5S/c1-18-10(14)7-9(8-19)11(15)13(12(16)17)5-3-2-4-6-13/h9H,2-8H2,1H3,(H-,16,17,19)/p+1
InChIKeyLXFYYJVNNMEBMZ-UHFFFAOYSA-O
MW290.36 g/mol
LogP1.30
Rot. Bonds4

About 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid

1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid (PubChem CID 57319189) has the molecular formula C12H20NO5S+ and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid
PubChem CID57319189
Molecular FormulaC12H20NO5S+
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid
SMILESCOC(=O)CC(CS)C(=O)[N+]1(C(=O)O)CCCCC1
InChIInChI=1S/C12H19NO5S/c1-18-10(14)7-9(8-19)11(15)13(12(16)17)5-3-2-4-6-13/h9H,2-8H2,1H3,(H-,16,17,19)/p+1
InChIKeyLXFYYJVNNMEBMZ-UHFFFAOYSA-O
XLogP1.30
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid (CID 57319189) is 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid is COC(=O)CC(CS)C(=O)[N+]1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid?
The InChIKey is LXFYYJVNNMEBMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO5S/c1-18-10(14)7-9(8-19)11(15)13(12(16)17)5-3-2-4-6-13/h9H,2-8H2,1H3,(H-,16,17,19)/p+1.
What are the key properties of 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid?
1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-4-oxo-2-(sulfanylmethyl)butanoyl]piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57319189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).