1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid

C11H20N2O3S — CID 63959215

IUPAC1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
SMILESCSCCCNC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C11H20N2O3S/c1-17-8-2-5-12-11(16)13-6-3-9(4-7-13)10(14)15/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeySKPRLVMDQCYVAS-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.25
Rot. Bonds5

About 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid

1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 63959215) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID63959215
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
SMILESCSCCCNC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C11H20N2O3S/c1-17-8-2-5-12-11(16)13-6-3-9(4-7-13)10(14)15/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeySKPRLVMDQCYVAS-UHFFFAOYSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943
4-(1-hydroxyethyl)-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 111438886
1-[2-(3-methylsulfanylpropylamino)acetyl]piperidine-4-carboxylic acid
CID 103252031
1-(3-ethoxypropylcarbamoyl)piperidine-4-carboxylic acid
CID 43318547
1-(3-cyclopentylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 106005313
1-(2-chloroethylcarbamoyl)piperidine-4-carboxylic acid
CID 16769941
1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
1-(3-morpholin-4-ylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 43348298
1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid
CID 175819564
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate
CID 124595443

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid (CID 63959215) is 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid is CSCCCNC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is SKPRLVMDQCYVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17-8-2-5-12-11(16)13-6-3-9(4-7-13)10(14)15/h9H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid?
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63959215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).