2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid

C16H25NO3 — CID 778069

IUPAC2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid
SMILESCc1oc(CC(C)C)c(CN2CCCCC2)c1C(=O)O
InChIInChI=1S/C16H25NO3/c1-11(2)9-14-13(10-17-7-5-4-6-8-17)15(16(18)19)12(3)20-14/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyQYABOXNIJNXKMM-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.47
Rot. Bonds5

About 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid

2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid (PubChem CID 778069) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid
PubChem CID778069
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid
SMILESCc1oc(CC(C)C)c(CN2CCCCC2)c1C(=O)O
InChIInChI=1S/C16H25NO3/c1-11(2)9-14-13(10-17-7-5-4-6-8-17)15(16(18)19)12(3)20-14/h11H,4-10H2,1-3H3,(H,18,19)
InChIKeyQYABOXNIJNXKMM-UHFFFAOYSA-N
XLogP3.47
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid (CID 778069) is 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid is Cc1oc(CC(C)C)c(CN2CCCCC2)c1C(=O)O.
What is the InChIKey of 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid?
The InChIKey is QYABOXNIJNXKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)9-14-13(10-17-7-5-4-6-8-17)15(16(18)19)12(3)20-14/h11H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid?
2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylpropyl)-4-(piperidin-1-ylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 778069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).