2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

C14H14F3NO3 — CID 59499460

IUPAC2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESC[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)C(F)(F)F)CO1
InChIInChI=1S/C14H14F3NO3/c1-13(8-21-13)11(19)10(18-12(20)14(15,16)17)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,20)/t10-,13+/m0/s1
InChIKeyWKGXUDAMGNRKDP-GXFFZTMASA-N
MW301.26 g/mol
LogP1.63
Rot. Bonds5

About 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (PubChem CID 59499460) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
PubChem CID59499460
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESC[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)C(F)(F)F)CO1
InChIInChI=1S/C14H14F3NO3/c1-13(8-21-13)11(19)10(18-12(20)14(15,16)17)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,20)/t10-,13+/m0/s1
InChIKeyWKGXUDAMGNRKDP-GXFFZTMASA-N
XLogP1.63
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
CID 118691204
[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
CID 144576375
(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 51050189
(2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 131737036
benzyl N-[(2S)-3-(4-fluorophenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]carbamate
CID 59217778
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 131737031
2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 144572349
2-amino-1-(2-methyloxiran-2-yl)-3-phenylpropan-1-one
CID 59360950
(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 42638784
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
N-[5,5-dimethyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]-2-methyl-3-phenylpropanamide
CID 123527337
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (CID 59499460) is 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)C(F)(F)F)CO1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
The InChIKey is WKGXUDAMGNRKDP-GXFFZTMASA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-13(8-21-13)11(19)10(18-12(20)14(15,16)17)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,20)/t10-,13+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide has a molecular weight of 301.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 59499460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).