ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate

C12H14F3NO2 — CID 56840522

IUPACethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@](N)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-2-18-10(17)11(16,12(13,14)15)8-9-6-4-3-5-7-9/h3-7H,2,8,16H2,1H3/t11-/m0/s1
InChIKeyXIQAFJYMSWQTBW-NSHDSACASA-N
MW261.24 g/mol
LogP2.05
Rot. Bonds4

About ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate

ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate (PubChem CID 56840522) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
PubChem CID56840522
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@](N)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-2-18-10(17)11(16,12(13,14)15)8-9-6-4-3-5-7-9/h3-7H,2,8,16H2,1H3/t11-/m0/s1
InChIKeyXIQAFJYMSWQTBW-NSHDSACASA-N
XLogP2.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
(2R)-2-amino-2-benzyl-3,3,3-trifluoropropanamide
CID 135070263
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate
CID 122372496
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
diethyl 2-benzyl-2-(1,1,2,2-tetrafluoroethylsulfanyl)propanedioate
CID 162434655
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate (CID 56840522) is ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate is CCOC(=O)[C@@](N)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate?
The InChIKey is XIQAFJYMSWQTBW-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-18-10(17)11(16,12(13,14)15)8-9-6-4-3-5-7-9/h3-7H,2,8,16H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate?
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate has a molecular weight of 261.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate is sourced from PubChem (CID 56840522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).