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

C10H16NNaO3S — CID 88787958

IUPACsodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
SMILESCC(CS)C(=O)N1CCCCC1C(=O)[O-].[Na+]
InChIInChI=1S/C10H17NO3S.Na/c1-7(6-15)9(12)11-5-3-2-4-8(11)10(13)14;/h7-8,15H,2-6H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyWVQHWJLZDFFMRU-UHFFFAOYSA-M
MW253.30 g/mol
LogP-3.31
Rot. Bonds3

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

sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate (PubChem CID 88787958) has the molecular formula C10H16NNaO3S and a molecular weight of 253.30 g/mol. Its IUPAC name is sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namesodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
PubChem CID88787958
Molecular FormulaC10H16NNaO3S
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Namesodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
SMILESCC(CS)C(=O)N1CCCCC1C(=O)[O-].[Na+]
InChIInChI=1S/C10H17NO3S.Na/c1-7(6-15)9(12)11-5-3-2-4-8(11)10(13)14;/h7-8,15H,2-6H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyWVQHWJLZDFFMRU-UHFFFAOYSA-M
XLogP-3.31
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-3.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-fluoro-1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
CID 88795134
(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438
lithium (2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylate
CID 142547749
2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 167189729
cyclohexylazanium;(2S)-1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylate
CID 139677117
1-ethoxycarbonylpiperidine-2-carboxylate
CID 71341440
potassium (2S)-1-[(2S)-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 23715032
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096
methyl 1-[2-methyl-3-(methylamino)propanoyl]piperidine-2-carboxylate
CID 79202285

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate?
The IUPAC name of sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate (CID 88787958) is sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate.
What is the SMILES notation for sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate?
The canonical SMILES for sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate is CC(CS)C(=O)N1CCCCC1C(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate?
The InChIKey is WVQHWJLZDFFMRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17NO3S.Na/c1-7(6-15)9(12)11-5-3-2-4-8(11)10(13)14;/h7-8,15H,2-6H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate?
sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of -3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 88787958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).