6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid

C13H17NO4S — CID 122113590

IUPAC6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid
SMILESCSc1ccc(C(=O)N2CC(C(=O)O)CCC2C)o1
InChIInChI=1S/C13H17NO4S/c1-8-3-4-9(13(16)17)7-14(8)12(15)10-5-6-11(18-10)19-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyPCALXSINBFYMBP-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.33
Rot. Bonds3

About 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid

6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122113590) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID122113590
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid
SMILESCSc1ccc(C(=O)N2CC(C(=O)O)CCC2C)o1
InChIInChI=1S/C13H17NO4S/c1-8-3-4-9(13(16)17)7-14(8)12(15)10-5-6-11(18-10)19-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyPCALXSINBFYMBP-UHFFFAOYSA-N
XLogP2.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
6-methyl-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122113554
4-(5-methylsulfanylfuran-2-carbonyl)morpholine-3-carboxylic acid
CID 119215960
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917
1-(3,5-dimethylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113561
6-methyl-1-(3-pentan-3-yl-1,2-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122113477
(3S,6R)-6-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxamide
CID 94200834
1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113905
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
(3-methylpiperazin-1-yl)-(5-methylsulfanylfuran-2-yl)methanone
CID 119577876
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid (CID 122113590) is 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid is CSc1ccc(C(=O)N2CC(C(=O)O)CCC2C)o1.
What is the InChIKey of 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is PCALXSINBFYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8-3-4-9(13(16)17)7-14(8)12(15)10-5-6-11(18-10)19-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid?
6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(5-methylsulfanylfuran-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122113590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).