methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C9H12F3NO3 — CID 72969851

IUPACmethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CC(C)C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H12F3NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h4-6H,1H2,2-3H3,(H,13,15)
InChIKeyVIPOAUGIPHRJOU-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.03
Rot. Bonds4

About methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 72969851) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID72969851
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Namemethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CC(C)C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H12F3NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h4-6H,1H2,2-3H3,(H,13,15)
InChIKeyVIPOAUGIPHRJOU-UHFFFAOYSA-N
XLogP1.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.03
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
Ctk4C4913
CID 10656890
(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
tert-butyl (E,2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
CID 10913439
tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
CID 12967970
methyl (2R)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate
CID 101988122
Methyl 3-methyl-2-[2-(trifluoromethyl)prop-2-enoylamino]butanoate
CID 134832508
methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate
CID 134917985

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 72969851) is methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CC(C)C(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is VIPOAUGIPHRJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-4-5(2)6(7(14)16-3)13-8(15)9(10,11)12/h4-6H,1H2,2-3H3,(H,13,15).
What are the key properties of methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 239.19 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 72969851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).