[(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C17H20F3NO4 — CID 10067001

IUPAC[(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC/C=C/[C@@H](COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)NC(C)=O
InChIInChI=1S/C17H20F3NO4/c1-4-8-14(21-12(2)22)11-25-15(23)16(24-3,17(18,19)20)13-9-6-5-7-10-13/h4-10,14H,11H2,1-3H3,(H,21,22)/b8-4+/t14-,16-/m0/s1
InChIKeyYBOVHNZGNGKBGN-SLMWNZGVSA-N
MW359.34 g/mol
LogP2.71
Rot. Bonds7

About [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10067001) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10067001
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name[(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC/C=C/[C@@H](COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)NC(C)=O
InChIInChI=1S/C17H20F3NO4/c1-4-8-14(21-12(2)22)11-25-15(23)16(24-3,17(18,19)20)13-9-6-5-7-10-13/h4-10,14H,11H2,1-3H3,(H,21,22)/b8-4+/t14-,16-/m0/s1
InChIKeyYBOVHNZGNGKBGN-SLMWNZGVSA-N
XLogP2.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
CID 2445929
[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
Acetic acid cyclohexylcarbamoyl-p-tolyl-methyl ester
CID 651616
[2-(Cyclohexylamino)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl] acetate
CID 3230486
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 3976873
2-(Dimethylamino)ethyl methoxy(diphenyl)acetate--hydrogen chloride (1/1)
CID 48236
Gorutin
CID 16373
Acetic acid cyclohexylcarbamoyl-phenyl-methyl ester
CID 646446
2-(Diethylamino)propyl methoxy(diphenyl)acetate--hydrogen chloride (1/1)
CID 14998
1-(Diethylamino)propan-2-yl methoxy(diphenyl)acetate--hydrogen chloride (1/1)
CID 15000
Acetic acid, methoxydiphenyl-, 2-(diethylamino)ethyl ester, hydrochloride
CID 16130

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10067001) is [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C/C=C/[C@@H](COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)NC(C)=O.
What is the InChIKey of [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is YBOVHNZGNGKBGN-SLMWNZGVSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-4-8-14(21-12(2)22)11-25-15(23)16(24-3,17(18,19)20)13-9-6-5-7-10-13/h4-10,14H,11H2,1-3H3,(H,21,22)/b8-4+/t14-,16-/m0/s1.
What are the key properties of [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 359.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-2-acetamidopent-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10067001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).