4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid

C13H18BrNO4 — CID 66254018

IUPAC4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1ccc(Br)o1)C1COCC1C(=O)O
InChIInChI=1S/C13H18BrNO4/c1-2-5-15(6-9-3-4-12(14)19-9)11-8-18-7-10(11)13(16)17/h3-4,10-11H,2,5-8H2,1H3,(H,16,17)
InChIKeyQCJGBDXPKQLBCS-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.35
Rot. Bonds6

About 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid

4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid (PubChem CID 66254018) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
PubChem CID66254018
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(Cc1ccc(Br)o1)C1COCC1C(=O)O
InChIInChI=1S/C13H18BrNO4/c1-2-5-15(6-9-3-4-12(14)19-9)11-8-18-7-10(11)13(16)17/h3-4,10-11H,2,5-8H2,1H3,(H,16,17)
InChIKeyQCJGBDXPKQLBCS-UHFFFAOYSA-N
XLogP2.35
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid (CID 66254018) is 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid is CCCN(Cc1ccc(Br)o1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid?
The InChIKey is QCJGBDXPKQLBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-2-5-15(6-9-3-4-12(14)19-9)11-8-18-7-10(11)13(16)17/h3-4,10-11H,2,5-8H2,1H3,(H,16,17).
What are the key properties of 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid?
4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid has a molecular weight of 332.19 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromofuran-2-yl)methyl-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66254018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).