1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid

C13H23NO3S — CID 119167488

IUPAC1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
SMILESCC(C)CCSCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO3S/c1-10(2)5-7-18-9-12(15)14-6-3-4-11(8-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyMUCQJEWDFHQCTG-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.09
Rot. Bonds6

About 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid

1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 119167488) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
PubChem CID119167488
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
SMILESCC(C)CCSCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H23NO3S/c1-10(2)5-7-18-9-12(15)14-6-3-4-11(8-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyMUCQJEWDFHQCTG-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 81126040
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
1-[2-(4-methylpentanoylamino)acetyl]piperidine-3-carboxylic acid
CID 119167835
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
CID 119397784
1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356353
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
(3R)-1-[2-(methylamino)acetyl]piperidine-3-carboxylic acid
CID 81120275
(3R)-1-[cyclopropyl(2-methylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120598
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid (CID 119167488) is 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid is CC(C)CCSCC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is MUCQJEWDFHQCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-10(2)5-7-18-9-12(15)14-6-3-4-11(8-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid?
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 273.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).