[[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate

C20H20F3NO2 — CID 175385147

IUPAC[[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate
SMILESC/C(=C\CCc1cc(F)c(F)cc1F)C(=O)ON[C@H](C)c1ccccc1
InChIInChI=1S/C20H20F3NO2/c1-13(7-6-10-16-11-18(22)19(23)12-17(16)21)20(25)26-24-14(2)15-8-4-3-5-9-15/h3-5,7-9,11-12,14,24H,6,10H2,1-2H3/b13-7+/t14-/m1/s1
InChIKeyZSVOPCQNOUGAFC-WTWVRAIASA-N
MW363.38 g/mol
LogP4.79
Rot. Bonds7

About [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate

[[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate (PubChem CID 175385147) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate.

Molecular Properties

Compound Name[[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate
PubChem CID175385147
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name[[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate
SMILESC/C(=C\CCc1cc(F)c(F)cc1F)C(=O)ON[C@H](C)c1ccccc1
InChIInChI=1S/C20H20F3NO2/c1-13(7-6-10-16-11-18(22)19(23)12-17(16)21)20(25)26-24-14(2)15-8-4-3-5-9-15/h3-5,7-9,11-12,14,24H,6,10H2,1-2H3/b13-7+/t14-/m1/s1
InChIKeyZSVOPCQNOUGAFC-WTWVRAIASA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate?
The IUPAC name of [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate (CID 175385147) is [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate.
What is the SMILES notation for [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate?
The canonical SMILES for [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate is C/C(=C\CCc1cc(F)c(F)cc1F)C(=O)ON[C@H](C)c1ccccc1.
What is the InChIKey of [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate?
The InChIKey is ZSVOPCQNOUGAFC-WTWVRAIASA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-13(7-6-10-16-11-18(22)19(23)12-17(16)21)20(25)26-24-14(2)15-8-4-3-5-9-15/h3-5,7-9,11-12,14,24H,6,10H2,1-2H3/b13-7+/t14-/m1/s1.
What are the key properties of [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate?
[[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate has a molecular weight of 363.38 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-phenylethyl]amino] (E)-2-methyl-5-(2,4,5-trifluorophenyl)pent-2-enoate is sourced from PubChem (CID 175385147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).