ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate

C19H24F3NO4 — CID 71729106

IUPACethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCCCOCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C19H24F3NO4/c1-2-27-17(24)12-11-16(23-18(25)19(20,21)22)10-6-7-13-26-14-15-8-4-3-5-9-15/h3-5,8-9,11-12,16H,2,6-7,10,13-14H2,1H3,(H,23,25)/b12-11+/t16-/m0/s1
InChIKeyNHFZIJVFJXAUIU-PCUGXKRQSA-N
MW387.40 g/mol
LogP3.54
Rot. Bonds11

About ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate

ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate (PubChem CID 71729106) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate
PubChem CID71729106
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Nameethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCCCOCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C19H24F3NO4/c1-2-27-17(24)12-11-16(23-18(25)19(20,21)22)10-6-7-13-26-14-15-8-4-3-5-9-15/h3-5,8-9,11-12,16H,2,6-7,10,13-14H2,1H3,(H,23,25)/b12-11+/t16-/m0/s1
InChIKeyNHFZIJVFJXAUIU-PCUGXKRQSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]hept-2-enoate
CID 11203601
benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate
CID 71452149
ethyl (E,4S)-7-amino-4-(benzyloxycarbonylamino)-7-oxo-hept-2-enoate
CID 6478311
benzyl (E)-3-(5-oxopyrrolidin-2-yl)prop-2-enoate
CID 13803382
ethyl (E)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate
CID 44320498
(E)-3-(1-Benzyloxymethyl-pentadecylcarbamoyl)-acrylic acid
CID 44329494
2,2,2-trifluoro-N-[(1R,2R)-1-[(2R)-pent-4-en-2-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 15737560
2,2,2-trifluoro-N-[(1R,2R)-1-[(3R)-hex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 15737561
2,2,2-trifluoro-N-[(1R,2R)-1-[(4R)-non-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 101946841
ethyl (E,4S)-6-phenyl-4-[(2,2,2-trifluoroacetyl)amino]hex-2-enoate
CID 71729097
ethyl (E,4R)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate
CID 71729105
Fumaric acid, monoamide, N-allyl-, pentafluorobenzyl ester
CID 91727502

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate?
The IUPAC name of ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate (CID 71729106) is ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate.
What is the SMILES notation for ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate?
The canonical SMILES for ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate is CCOC(=O)/C=C/[C@H](CCCCOCc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate?
The InChIKey is NHFZIJVFJXAUIU-PCUGXKRQSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-2-27-17(24)12-11-16(23-18(25)19(20,21)22)10-6-7-13-26-14-15-8-4-3-5-9-15/h3-5,8-9,11-12,16H,2,6-7,10,13-14H2,1H3,(H,23,25)/b12-11+/t16-/m0/s1.
What are the key properties of ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate?
ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate has a molecular weight of 387.40 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate is sourced from PubChem (CID 71729106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).