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

C12H21NO3S — CID 28777610

IUPAC1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO3S/c1-12(2,3)17-8-10(14)13-6-4-9(5-7-13)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyDBIYYDZHRPODRO-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.84
Rot. Bonds3

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

1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid (PubChem CID 28777610) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid
PubChem CID28777610
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO3S/c1-12(2,3)17-8-10(14)13-6-4-9(5-7-13)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyDBIYYDZHRPODRO-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid (CID 28777610) is 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid is CC(C)(C)SCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid?
The InChIKey is DBIYYDZHRPODRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-12(2,3)17-8-10(14)13-6-4-9(5-7-13)11(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid?
1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 28777610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).