3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid

C10H14F3NO3 — CID 103258478

IUPAC3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNC1CC2CCC1O2)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)6(9(15)16)4-14-7-3-5-1-2-8(7)17-5/h5-8,14H,1-4H2,(H,15,16)
InChIKeyXCQJSYFIRCTJMY-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.16
Rot. Bonds4

About 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid (PubChem CID 103258478) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid
PubChem CID103258478
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNC1CC2CCC1O2)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)6(9(15)16)4-14-7-3-5-1-2-8(7)17-5/h5-8,14H,1-4H2,(H,15,16)
InChIKeyXCQJSYFIRCTJMY-UHFFFAOYSA-N
XLogP1.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid with MolForge

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Related Compounds

1,1,1-Trifluoro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propan-2-ol
CID 80720272
3,3,3-Trifluoro-2-[[1-(oxolan-2-yl)ethylamino]methyl]propanoic acid
CID 103238611
2-(7-Oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
CID 80714697
Methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate
CID 80719720
Methyl 3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate
CID 80719735
3-(7-Oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
CID 80719868
Methyl 2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate
CID 80720026
Ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate
CID 80720193
6-(7-Oxabicyclo[2.2.1]heptan-2-ylamino)hexanoic acid
CID 80720441
4-(7-Oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
CID 80720447
Methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate
CID 80720448
2-Methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
CID 80720595

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid (CID 103258478) is 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid is O=C(O)C(CNC1CC2CCC1O2)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid?
The InChIKey is XCQJSYFIRCTJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c11-10(12,13)6(9(15)16)4-14-7-3-5-1-2-8(7)17-5/h5-8,14H,1-4H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid has a molecular weight of 253.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103258478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).