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

C9H12F3NO3 — CID 134905867

IUPACmethyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=C[C@H](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)/t5-,6?/m0/s1
InChIKeyVIPOAUGIPHRJOU-ZBHICJROSA-N
MW239.19 g/mol
LogP1.03
Rot. Bonds4

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

methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 134905867) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID134905867
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Namemethyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=C[C@H](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)/t5-,6?/m0/s1
InChIKeyVIPOAUGIPHRJOU-ZBHICJROSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 134905867) is methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=C[C@H](C)C(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is VIPOAUGIPHRJOU-ZBHICJROSA-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)/t5-,6?/m0/s1.
What are the key properties of methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
methyl (3S)-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 (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 134905867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).