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

C13H17NO4 — CID 107069604

IUPAC3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC(C)C2C(=O)O)o1
InChIInChI=1S/C13H17NO4/c1-8-4-3-7-14(11(8)13(16)17)12(15)10-6-5-9(2)18-10/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyZEDATDAAVMELME-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.91
Rot. Bonds2

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

3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 107069604) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID107069604
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC(C)C2C(=O)O)o1
InChIInChI=1S/C13H17NO4/c1-8-4-3-7-14(11(8)13(16)17)12(15)10-6-5-9(2)18-10/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyZEDATDAAVMELME-UHFFFAOYSA-N
XLogP1.91
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
CID 107068830
3-methyl-1-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 107071464
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 66261406
[2-(aminomethyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 116639926
[2-(aminomethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone;hydrochloride
CID 119468513
1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 62467531
3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 107071273
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
[2-(2-hydroxypropyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 79539295
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 79560605

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid (CID 107069604) is 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid is Cc1ccc(C(=O)N2CCCC(C)C2C(=O)O)o1.
What is the InChIKey of 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is ZEDATDAAVMELME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-4-3-7-14(11(8)13(16)17)12(15)10-6-5-9(2)18-10/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid?
3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107069604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).