ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate

C12H14F3NO2 — CID 67105981

IUPACethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
SMILESCCOC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3NO2/c1-2-18-12(17)5-8(16)3-7-4-10(14)11(15)6-9(7)13/h4,6,8H,2-3,5,16H2,1H3/t8-/m1/s1
InChIKeySCAQGFRAYMMTNM-MRVPVSSYSA-N
MW261.24 g/mol
LogP1.93
Rot. Bonds5

About ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate

ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 67105981) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID67105981
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
SMILESCCOC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C12H14F3NO2/c1-2-18-12(17)5-8(16)3-7-4-10(14)11(15)6-9(7)13/h4,6,8H,2-3,5,16H2,1H3/t8-/m1/s1
InChIKeySCAQGFRAYMMTNM-MRVPVSSYSA-N
XLogP1.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate 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 (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate (CID 67105981) is ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate is CCOC(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is SCAQGFRAYMMTNM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-18-12(17)5-8(16)3-7-4-10(14)11(15)6-9(7)13/h4,6,8H,2-3,5,16H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate?
ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 261.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 67105981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).