2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid

C12H21F3N2O3 — CID 115431248

IUPAC2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)N(C)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-4-11(5-2,9(18)19)8-16-10(20)17(3)7-6-12(13,14)15/h4-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyBRBCBCNUVIZMMA-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.47
Rot. Bonds7

About 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid

2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid (PubChem CID 115431248) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid
PubChem CID115431248
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)N(C)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-4-11(5-2,9(18)19)8-16-10(20)17(3)7-6-12(13,14)15/h4-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyBRBCBCNUVIZMMA-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid (CID 115431248) is 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)N(C)CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid?
The InChIKey is BRBCBCNUVIZMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-4-11(5-2,9(18)19)8-16-10(20)17(3)7-6-12(13,14)15/h4-8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 115431248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).