3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid

C14H19NO4S — CID 63133883

IUPAC3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)o1
InChIInChI=1S/C14H19NO4S/c1-14(13(17)18)6-3-7-15(9-14)12(16)11-5-4-10(19-11)8-20-2/h4-5H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyVLFFFBGEXGBATG-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.47
Rot. Bonds4

About 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid

3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 63133883) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID63133883
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)o1
InChIInChI=1S/C14H19NO4S/c1-14(13(17)18)6-3-7-15(9-14)12(16)11-5-4-10(19-11)8-20-2/h4-5H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyVLFFFBGEXGBATG-UHFFFAOYSA-N
XLogP2.47
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
1-(5-chlorofuran-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133539
(5R)-7-methyl-2-[5-(methylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25481006
3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 63133997
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 43355781
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 43416265
[5-(methylsulfanylmethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 118773727
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 81096046
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
1-[5-(4-ethylphenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256824
1-(4-hydroxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55166833
1-(5-ethylthiophene-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133849

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid (CID 63133883) is 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid is CSCc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)o1.
What is the InChIKey of 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is VLFFFBGEXGBATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(13(17)18)6-3-7-15(9-14)12(16)11-5-4-10(19-11)8-20-2/h4-5H,3,6-9H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63133883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).