1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid

C14H25NO3S — CID 63125609

IUPAC1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)CSC(C)C)CC1
InChIInChI=1S/C14H25NO3S/c1-4-5-14(13(17)18)6-8-15(9-7-14)12(16)10-19-11(2)3/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyOSXFBSMULJTZGK-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.62
Rot. Bonds6

About 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid

1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid (PubChem CID 63125609) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid
PubChem CID63125609
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)CSC(C)C)CC1
InChIInChI=1S/C14H25NO3S/c1-4-5-14(13(17)18)6-8-15(9-7-14)12(16)10-19-11(2)3/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyOSXFBSMULJTZGK-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(propan-2-ylamino)acetyl]-4-propylpiperidine-4-carboxylic acid
CID 63125470
1-hexanoyl-4-propylpiperidine-4-carboxylic acid
CID 55178926
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-propan-2-ylsulfanylethanone
CID 80707057
4-propyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 63126397
1-[2-[(2-aminoacetyl)amino]acetyl]-4-propylpiperidine-4-carboxylic acid
CID 63126073
1-[(2R)-2-amino-4-methylpentanoyl]-4-propylpiperidine-4-carboxylic acid
CID 104903455
1-(6-aminohexanoyl)-4-propylpiperidine-4-carboxylic acid
CID 63125457
1-[2-(2-methoxyethylamino)acetyl]-4-propylpiperidine-4-carboxylic acid
CID 79282003
1-(3-methylpentan-2-yl)-4-propylpiperidine-4-carboxylic acid
CID 65064765
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-propylpiperidine-4-carboxylic acid
CID 65065214

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid (CID 63125609) is 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)CSC(C)C)CC1.
What is the InChIKey of 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid?
The InChIKey is OSXFBSMULJTZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-5-14(13(17)18)6-8-15(9-7-14)12(16)10-19-11(2)3/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid?
1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid has a molecular weight of 287.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfanylacetyl)-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63125609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).