ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid

C11H14F3NO5 — CID 23203202

IUPACethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC(N)c1ccoc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13NO3.C2HF3O2/c1-2-13-9(11)5-8(10)7-3-4-12-6-7;3-2(4,5)1(6)7/h3-4,6,8H,2,5,10H2,1H3;(H,6,7)
InChIKeyGERZNPSAMXXBNO-UHFFFAOYSA-N
MW297.23 g/mol
LogP1.87
Rot. Bonds4

About ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid

ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 23203202) has the molecular formula C11H14F3NO5 and a molecular weight of 297.23 g/mol. Its IUPAC name is ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid
PubChem CID23203202
Molecular FormulaC11H14F3NO5
Molecular Weight297.23 g/mol
Exact Mass297.08
IUPAC Nameethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC(N)c1ccoc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13NO3.C2HF3O2/c1-2-13-9(11)5-8(10)7-3-4-12-6-7;3-2(4,5)1(6)7/h3-4,6,8H,2,5,10H2,1H3;(H,6,7)
InChIKeyGERZNPSAMXXBNO-UHFFFAOYSA-N
XLogP1.87
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid (CID 23203202) is ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid is CCOC(=O)CC(N)c1ccoc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is GERZNPSAMXXBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.C2HF3O2/c1-2-13-9(11)5-8(10)7-3-4-12-6-7;3-2(4,5)1(6)7/h3-4,6,8H,2,5,10H2,1H3;(H,6,7).
What are the key properties of ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid?
ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 297.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(furan-3-yl)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23203202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).