2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid

C11H14F3NO5 — CID 70079407

IUPAC2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)O)C(N)c1ccoc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13NO3.C2HF3O2/c1-2-7(9(11)12)8(10)6-3-4-13-5-6;3-2(4,5)1(6)7/h3-5,7-8H,2,10H2,1H3,(H,11,12);(H,6,7)
InChIKeyPTPSWMGOWRRLFG-UHFFFAOYSA-N
MW297.23 g/mol
LogP2.02
Rot. Bonds4

About 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid

2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70079407) has the molecular formula C11H14F3NO5 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70079407
Molecular FormulaC11H14F3NO5
Molecular Weight297.23 g/mol
Exact Mass297.08
IUPAC Name2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC(C(=O)O)C(N)c1ccoc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13NO3.C2HF3O2/c1-2-7(9(11)12)8(10)6-3-4-13-5-6;3-2(4,5)1(6)7/h3-5,7-8H,2,10H2,1H3,(H,11,12);(H,6,7)
InChIKeyPTPSWMGOWRRLFG-UHFFFAOYSA-N
XLogP2.02
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid (CID 70079407) is 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid is CCC(C(=O)O)C(N)c1ccoc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PTPSWMGOWRRLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.C2HF3O2/c1-2-7(9(11)12)8(10)6-3-4-13-5-6;3-2(4,5)1(6)7/h3-5,7-8H,2,10H2,1H3,(H,11,12);(H,6,7).
What are the key properties of 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid?
2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 297.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(furan-3-yl)methyl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70079407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).