methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C8H10F3NO3 — CID 135006947

IUPACmethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CC[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F3NO3/c1-3-4-5(6(13)15-2)12-7(14)8(9,10)11/h3,5H,1,4H2,2H3,(H,12,14)/t5-/m0/s1
InChIKeyVNPXNDOZIPVROE-YFKPBYRVSA-N
MW225.17 g/mol
LogP0.78
Rot. Bonds4

About methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 135006947) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID135006947
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CC[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H10F3NO3/c1-3-4-5(6(13)15-2)12-7(14)8(9,10)11/h3,5H,1,4H2,2H3,(H,12,14)/t5-/m0/s1
InChIKeyVNPXNDOZIPVROE-YFKPBYRVSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-trifluoroacetylamino-3-methyl-4-pentenoic acid
CID 11770121
(2S,3S)-2-[(Trifluoroacetyl)amino]-3-methyl-4-pentenoic acid
CID 101079858
(2R,3S)-2-(Trifluoroacetylamino)-3-methyl-4-pentenoic acid methyl ester
CID 101171683
tert-butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 102052929
methyl (2R,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905097
methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905867
Methyl 2-acetamidohex-5-enoate
CID 15391267
tert-butyl (E)-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
CID 146161716
tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 146161835
ethyl (E)-2-acetamido-5-iodopent-4-enoate
CID 10870635
ethyl (E)-2-acetamido-5-tributylstannylpent-4-enoate
CID 11038074
Methyl N-methoxycarbonyl-2-amino-4-pentenoate
CID 11074136

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 135006947) is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CC[C@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is VNPXNDOZIPVROE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-3-4-5(6(13)15-2)12-7(14)8(9,10)11/h3,5H,1,4H2,2H3,(H,12,14)/t5-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 225.17 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 135006947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).