5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid

C12H19NO3 — CID 62205507

IUPAC5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid
SMILESCC(C)CN(c1ccc(C(=O)O)o1)C(C)C
InChIInChI=1S/C12H19NO3/c1-8(2)7-13(9(3)4)11-6-5-10(16-11)12(14)15/h5-6,8-9H,7H2,1-4H3,(H,14,15)
InChIKeyJBKGBYPPXHNWOR-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.85
Rot. Bonds5

About 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid

5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid (PubChem CID 62205507) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid
PubChem CID62205507
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid
SMILESCC(C)CN(c1ccc(C(=O)O)o1)C(C)C
InChIInChI=1S/C12H19NO3/c1-8(2)7-13(9(3)4)11-6-5-10(16-11)12(14)15/h5-6,8-9H,7H2,1-4H3,(H,14,15)
InChIKeyJBKGBYPPXHNWOR-UHFFFAOYSA-N
XLogP2.85
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid?
The IUPAC name of 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid (CID 62205507) is 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid is CC(C)CN(c1ccc(C(=O)O)o1)C(C)C.
What is the InChIKey of 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid?
The InChIKey is JBKGBYPPXHNWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(2)7-13(9(3)4)11-6-5-10(16-11)12(14)15/h5-6,8-9H,7H2,1-4H3,(H,14,15).
What are the key properties of 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid?
5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid is sourced from PubChem (CID 62205507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).