1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

C14H21NO3 — CID 79382857

IUPAC1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(C)N2CCC(C(=O)O)C2C)c(C)o1
InChIInChI=1S/C14H21NO3/c1-8-7-13(11(4)18-8)10(3)15-6-5-12(9(15)2)14(16)17/h7,9-10,12H,5-6H2,1-4H3,(H,16,17)
InChIKeyBACHLEKMNIAHNV-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.75
Rot. Bonds3

About 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79382857) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79382857
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(C)N2CCC(C(=O)O)C2C)c(C)o1
InChIInChI=1S/C14H21NO3/c1-8-7-13(11(4)18-8)10(3)15-6-5-12(9(15)2)14(16)17/h7,9-10,12H,5-6H2,1-4H3,(H,16,17)
InChIKeyBACHLEKMNIAHNV-UHFFFAOYSA-N
XLogP2.75
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79382857) is 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is Cc1cc(C(C)N2CCC(C(=O)O)C2C)c(C)o1.
What is the InChIKey of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BACHLEKMNIAHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-7-13(11(4)18-8)10(3)15-6-5-12(9(15)2)14(16)17/h7,9-10,12H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79382857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).