3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid

C11H19F3N2O3 — CID 63227818

IUPAC3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)16(7-4-8(17)18)9(19)15-6-5-11(12,13)14/h4-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAODAXCGCPDOTOA-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.22
Rot. Bonds5

About 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid

3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid (PubChem CID 63227818) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
PubChem CID63227818
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)16(7-4-8(17)18)9(19)15-6-5-11(12,13)14/h4-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyAODAXCGCPDOTOA-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid (CID 63227818) is 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)NCCC(F)(F)F.
What is the InChIKey of 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid?
The InChIKey is AODAXCGCPDOTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-10(2,3)16(7-4-8(17)18)9(19)15-6-5-11(12,13)14/h4-7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid?
3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 63227818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).