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

C12H17NO3 — CID 802938

IUPAC5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CCCCC1
InChIInChI=1S/C12H17NO3/c1-9-10(7-11(16-9)12(14)15)8-13-5-3-2-4-6-13/h7H,2-6,8H2,1H3,(H,14,15)
InChIKeyJTYSYYIVQNSMAN-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.27
Rot. Bonds3

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

5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid (PubChem CID 802938) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
PubChem CID802938
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CCCCC1
InChIInChI=1S/C12H17NO3/c1-9-10(7-11(16-9)12(14)15)8-13-5-3-2-4-6-13/h7H,2-6,8H2,1H3,(H,14,15)
InChIKeyJTYSYYIVQNSMAN-UHFFFAOYSA-N
XLogP2.27
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid (CID 802938) is 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN1CCCCC1.
What is the InChIKey of 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid?
The InChIKey is JTYSYYIVQNSMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-10(7-11(16-9)12(14)15)8-13-5-3-2-4-6-13/h7H,2-6,8H2,1H3,(H,14,15).
What are the key properties of 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid?
5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid is sourced from PubChem (CID 802938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).