2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid

C18H23NO3 — CID 122035372

IUPAC2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C18H23NO3/c1-18(2,3)14-7-5-13(6-8-14)16-10-9-15(22-16)11-19(4)12-17(20)21/h5-10H,11-12H2,1-4H3,(H,20,21)
InChIKeyFRYKHGAFLFFRQM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.76
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid

2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid (PubChem CID 122035372) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid
PubChem CID122035372
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(-c2ccc(C(C)(C)C)cc2)o1
InChIInChI=1S/C18H23NO3/c1-18(2,3)14-7-5-13(6-8-14)16-10-9-15(22-16)11-19(4)12-17(20)21/h5-10H,11-12H2,1-4H3,(H,20,21)
InChIKeyFRYKHGAFLFFRQM-UHFFFAOYSA-N
XLogP3.76
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid (CID 122035372) is 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1ccc(-c2ccc(C(C)(C)C)cc2)o1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid?
The InChIKey is FRYKHGAFLFFRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2,3)14-7-5-13(6-8-14)16-10-9-15(22-16)11-19(4)12-17(20)21/h5-10H,11-12H2,1-4H3,(H,20,21).
What are the key properties of 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid?
2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid has a molecular weight of 301.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 122035372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).