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

C12H19NO3 — CID 744680

IUPAC5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)N(Cc1ccc(C(=O)O)o1)C(C)C
InChIInChI=1S/C12H19NO3/c1-8(2)13(9(3)4)7-10-5-6-11(16-10)12(14)15/h5-6,8-9H,7H2,1-4H3,(H,14,15)
InChIKeyICXXGMOHARFANT-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.60
Rot. Bonds5

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

5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 744680) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID744680
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)N(Cc1ccc(C(=O)O)o1)C(C)C
InChIInChI=1S/C12H19NO3/c1-8(2)13(9(3)4)7-10-5-6-11(16-10)12(14)15/h5-6,8-9H,7H2,1-4H3,(H,14,15)
InChIKeyICXXGMOHARFANT-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid (CID 744680) is 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid is CC(C)N(Cc1ccc(C(=O)O)o1)C(C)C.
What is the InChIKey of 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is ICXXGMOHARFANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(2)13(9(3)4)7-10-5-6-11(16-10)12(14)15/h5-6,8-9H,7H2,1-4H3,(H,14,15).
What are the key properties of 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid?
5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[di(propan-2-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 744680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).