1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C17H18ClNO3 — CID 122046247

IUPAC1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccc(-c3ccccc3Cl)o2)C1
InChIInChI=1S/C17H18ClNO3/c1-17(16(20)21)8-9-19(11-17)10-12-6-7-15(22-12)13-4-2-3-5-14(13)18/h2-7H,8-11H2,1H3,(H,20,21)
InChIKeyMVXLGXVJZREERE-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.90
Rot. Bonds4

About 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046247) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046247
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2ccc(-c3ccccc3Cl)o2)C1
InChIInChI=1S/C17H18ClNO3/c1-17(16(20)21)8-9-19(11-17)10-12-6-7-15(22-12)13-4-2-3-5-14(13)18/h2-7H,8-11H2,1H3,(H,20,21)
InChIKeyMVXLGXVJZREERE-UHFFFAOYSA-N
XLogP3.90
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046247) is 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2ccc(-c3ccccc3Cl)o2)C1.
What is the InChIKey of 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MVXLGXVJZREERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-17(16(20)21)8-9-19(11-17)10-12-6-7-15(22-12)13-4-2-3-5-14(13)18/h2-7H,8-11H2,1H3,(H,20,21).
What are the key properties of 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 319.79 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).