3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid

C12H15F3N2O4 — CID 79791930

IUPAC3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(Cc1ccco1)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-7(6-8-4-3-5-21-8)16-10(20)17-11(2,9(18)19)12(13,14)15/h3-5,7H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyVPUSJOZEPKBDFL-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.92
Rot. Bonds5

About 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid

3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 79791930) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid
PubChem CID79791930
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(Cc1ccco1)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-7(6-8-4-3-5-21-8)16-10(20)17-11(2,9(18)19)12(13,14)15/h3-5,7H,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyVPUSJOZEPKBDFL-UHFFFAOYSA-N
XLogP1.92
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

2-ethyl-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 79803984
N'-tert-butyl-N-[1-(furan-2-yl)propan-2-yl]oxamide
CID 121084172
2-[[1-(furan-2-yl)propan-2-ylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65223156
4-amino-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 61471638
3-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2,2-dimethylpropanamide
CID 56796180
1-tert-butyl-3-[4-(furan-2-yl)butan-2-yl]urea
CID 115571913
N-[1-(furan-2-yl)propan-2-yl]-4-(trifluoromethyl)benzamide
CID 4253008
4-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 81070013
N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 47148390
N-[1-(furan-2-yl)propan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604499
2-anilino-N-[1-(furan-2-yl)propan-2-yl]acetamide
CID 60861599
2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]pentanedioic acid
CID 61471226

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid (CID 79791930) is 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid is CC(Cc1ccco1)NC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is VPUSJOZEPKBDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-7(6-8-4-3-5-21-8)16-10(20)17-11(2,9(18)19)12(13,14)15/h3-5,7H,6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 308.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[1-(furan-2-yl)propan-2-ylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79791930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).