1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid

C12H21NO3S — CID 43092584

IUPAC1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
SMILESCCCCSCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO3S/c1-2-3-8-17-9-11(14)13-6-4-10(5-7-13)12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyNHIHINLOPIMVPS-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.84
Rot. Bonds6

About 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid

1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid (PubChem CID 43092584) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
PubChem CID43092584
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
SMILESCCCCSCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO3S/c1-2-3-8-17-9-11(14)13-6-4-10(5-7-13)12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyNHIHINLOPIMVPS-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.84
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

1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 66228970
1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228021
2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671630
2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107491
1-(3-ethylheptanoyl)piperidine-4-carboxylic acid
CID 119166750
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1-(4-aminopiperidin-1-yl)-2-propylsulfanylethanone;hydrochloride
CID 119374422
1-[4-(3-butylsulfanylpropanoylamino)benzoyl]piperidine-4-carboxylic acid
CID 119250568
1-[2-[2-(3-hydroxypropylsulfanyl)ethylamino]acetyl]piperidine-4-carboxylic acid
CID 106305639
1-[2-(3-aminopropylsulfanyl)acetyl]piperidine-4-carbohydrazide
CID 66218506
1-[2-(3-hydroxypropylsulfanyl)acetyl]piperidine-4-carbohydrazide
CID 66128765
1-octylpiperidine-4-carboxylic acid
CID 14745626

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid (CID 43092584) is 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid is CCCCSCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid?
The InChIKey is NHIHINLOPIMVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-2-3-8-17-9-11(14)13-6-4-10(5-7-13)12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid?
1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 43092584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).