3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C10H14F3NO4 — CID 82325842

IUPAC3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CC1CCCO1)C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)9(17)14(4-3-8(15)16)6-7-2-1-5-18-7/h7H,1-6H2,(H,15,16)
InChIKeyBMFPHKZJTNDGOL-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.03
Rot. Bonds5

About 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 82325842) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID82325842
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CC1CCCO1)C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)9(17)14(4-3-8(15)16)6-7-2-1-5-18-7/h7H,1-6H2,(H,15,16)
InChIKeyBMFPHKZJTNDGOL-UHFFFAOYSA-N
XLogP1.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 82325842) is 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)CCN(CC1CCCO1)C(=O)C(F)(F)F.
What is the InChIKey of 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is BMFPHKZJTNDGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c11-10(12,13)9(17)14(4-3-8(15)16)6-7-2-1-5-18-7/h7H,1-6H2,(H,15,16).
What are the key properties of 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 269.22 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxolan-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 82325842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).