ethyl 3-amino-3-fluoropropanoate

C5H10FNO2 — CID 54111694

IUPACethyl 3-amino-3-fluoropropanoate
SMILESCCOC(=O)CC(N)F
InChIInChI=1S/C5H10FNO2/c1-2-9-5(8)3-4(6)7/h4H,2-3,7H2,1H3
InChIKeyNHOPMCWBIGEAAY-UHFFFAOYSA-N
MW135.14 g/mol
LogP0.19
Rot. Bonds3

About ethyl 3-amino-3-fluoropropanoate

ethyl 3-amino-3-fluoropropanoate (PubChem CID 54111694) has the molecular formula C5H10FNO2 and a molecular weight of 135.14 g/mol. Its IUPAC name is ethyl 3-amino-3-fluoropropanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-fluoropropanoate
PubChem CID54111694
Molecular FormulaC5H10FNO2
Molecular Weight135.14 g/mol
Exact Mass135.07
IUPAC Nameethyl 3-amino-3-fluoropropanoate
SMILESCCOC(=O)CC(N)F
InChIInChI=1S/C5H10FNO2/c1-2-9-5(8)3-4(6)7/h4H,2-3,7H2,1H3
InChIKeyNHOPMCWBIGEAAY-UHFFFAOYSA-N
XLogP0.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl 3-amino-3-fluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-fluoropropanoate?
The IUPAC name of ethyl 3-amino-3-fluoropropanoate (CID 54111694) is ethyl 3-amino-3-fluoropropanoate.
What is the SMILES notation for ethyl 3-amino-3-fluoropropanoate?
The canonical SMILES for ethyl 3-amino-3-fluoropropanoate is CCOC(=O)CC(N)F.
What is the InChIKey of ethyl 3-amino-3-fluoropropanoate?
The InChIKey is NHOPMCWBIGEAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10FNO2/c1-2-9-5(8)3-4(6)7/h4H,2-3,7H2,1H3.
What are the key properties of ethyl 3-amino-3-fluoropropanoate?
ethyl 3-amino-3-fluoropropanoate has a molecular weight of 135.14 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-fluoropropanoate is sourced from PubChem (CID 54111694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).