sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate

C10H15FNNaO3S — CID 88795134

IUPACsodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
SMILESCC(CS)C(=O)N1CC(F)CCC1C(=O)[O-].[Na+]
InChIInChI=1S/C10H16FNO3S.Na/c1-6(5-16)9(13)12-4-7(11)2-3-8(12)10(14)15;/h6-8,16H,2-5H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyWUJUNELRTCGZOX-UHFFFAOYSA-M
MW271.29 g/mol
LogP-3.36
Rot. Bonds3

About sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate

sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate (PubChem CID 88795134) has the molecular formula C10H15FNNaO3S and a molecular weight of 271.29 g/mol. Its IUPAC name is sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namesodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
PubChem CID88795134
Molecular FormulaC10H15FNNaO3S
Molecular Weight271.29 g/mol
Exact Mass271.07
IUPAC Namesodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
SMILESCC(CS)C(=O)N1CC(F)CCC1C(=O)[O-].[Na+]
InChIInChI=1S/C10H16FNO3S.Na/c1-6(5-16)9(13)12-4-7(11)2-3-8(12)10(14)15;/h6-8,16H,2-5H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyWUJUNELRTCGZOX-UHFFFAOYSA-M
XLogP-3.36
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 5-3.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate?
The IUPAC name of sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate (CID 88795134) is sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate.
What is the SMILES notation for sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate?
The canonical SMILES for sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate is CC(CS)C(=O)N1CC(F)CCC1C(=O)[O-].[Na+].
What is the InChIKey of sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate?
The InChIKey is WUJUNELRTCGZOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16FNO3S.Na/c1-6(5-16)9(13)12-4-7(11)2-3-8(12)10(14)15;/h6-8,16H,2-5H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate?
sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate has a molecular weight of 271.29 g/mol, XLogP of -3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 88795134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).