methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate

C10H14F3NO3 — CID 134917985

IUPACmethyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-4-5-7(8(15)17-3)6(2)14-9(16)10(11,12)13/h4,6-7H,1,5H2,2-3H3,(H,14,16)/t6-,7-/m0/s1
InChIKeyVAYIJOLDCXVONF-BQBZGAKWSA-N
MW253.22 g/mol
LogP1.42
Rot. Bonds5

About methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate

methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate (PubChem CID 134917985) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate
PubChem CID134917985
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Namemethyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-4-5-7(8(15)17-3)6(2)14-9(16)10(11,12)13/h4,6-7H,1,5H2,2-3H3,(H,14,16)/t6-,7-/m0/s1
InChIKeyVAYIJOLDCXVONF-BQBZGAKWSA-N
XLogP1.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.42
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 (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate (CID 134917985) is methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate is C=CC[C@H](C(=O)OC)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate?
The InChIKey is VAYIJOLDCXVONF-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-4-5-7(8(15)17-3)6(2)14-9(16)10(11,12)13/h4,6-7H,1,5H2,2-3H3,(H,14,16)/t6-,7-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate?
methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate has a molecular weight of 253.22 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate is sourced from PubChem (CID 134917985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).