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

C13H17NO4S — CID 43355781

IUPAC1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2CCCC(C(=O)O)C2)o1
InChIInChI=1S/C13H17NO4S/c1-19-8-10-4-5-11(18-10)12(15)14-6-2-3-9(7-14)13(16)17/h4-5,9H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyCXRPEZORLISTOO-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.08
Rot. Bonds4

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

1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 43355781) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID43355781
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2CCCC(C(=O)O)C2)o1
InChIInChI=1S/C13H17NO4S/c1-19-8-10-4-5-11(18-10)12(15)14-6-2-3-9(7-14)13(16)17/h4-5,9H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyCXRPEZORLISTOO-UHFFFAOYSA-N
XLogP2.08
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate
CID 81338389
[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-3-yl]-naphthalen-2-ylmethanone
CID 45248371
(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410
(3R)-1-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
CID 125415613
(3S)-1-[5-[(2-oxo-1-pyridinyl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
CID 124703095
(3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 133124686
1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122079098
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 81096046
[5-(methylsulfanylmethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 118773727
3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 63133883
(3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 119113532

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid (CID 43355781) is 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid is CSCc1ccc(C(=O)N2CCCC(C(=O)O)C2)o1.
What is the InChIKey of 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is CXRPEZORLISTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19-8-10-4-5-11(18-10)12(15)14-6-2-3-9(7-14)13(16)17/h4-5,9H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43355781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).