(2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde

C16H20F3NO3 — CID 159767854

IUPAC(2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCCc1ccc(C[C@H](N)C(=O)[C@@]2(C)CO2)cc1.O=CC(F)(F)F
InChIInChI=1S/C14H19NO2.C2HF3O/c1-3-10-4-6-11(7-5-10)8-12(15)13(16)14(2)9-17-14;3-2(4,5)1-6/h4-7,12H,3,8-9,15H2,1-2H3;1H/t12-,14+;/m0./s1
InChIKeyNFSQPCVTWQMUMP-DSHXVJGRSA-N
MW331.33 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde

(2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159767854) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
PubChem CID159767854
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name(2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCCc1ccc(C[C@H](N)C(=O)[C@@]2(C)CO2)cc1.O=CC(F)(F)F
InChIInChI=1S/C14H19NO2.C2HF3O/c1-3-10-4-6-11(7-5-10)8-12(15)13(16)14(2)9-17-14;3-2(4,5)1-6/h4-7,12H,3,8-9,15H2,1-2H3;1H/t12-,14+;/m0./s1
InChIKeyNFSQPCVTWQMUMP-DSHXVJGRSA-N
XLogP2.22
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (CID 159767854) is (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is CCc1ccc(C[C@H](N)C(=O)[C@@]2(C)CO2)cc1.O=CC(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is NFSQPCVTWQMUMP-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H19NO2.C2HF3O/c1-3-10-4-6-11(7-5-10)8-12(15)13(16)14(2)9-17-14;3-2(4,5)1-6/h4-7,12H,3,8-9,15H2,1-2H3;1H/t12-,14+;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?
(2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 331.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159767854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).