methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate

C17H20Cl3NO4 — CID 24867750

IUPACmethyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C17H20Cl3NO4/c1-12(7-6-10-14(22)24-2)15(13-8-4-3-5-9-13)21-16(23)25-11-17(18,19)20/h3-9,12,15H,10-11H2,1-2H3,(H,21,23)/b7-6+/t12-,15+/m1/s1
InChIKeyJXFFSYBLBKAHLO-BQKNJBSGSA-N
MW408.71 g/mol
LogP4.58
Rot. Bonds7

About methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate

methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate (PubChem CID 24867750) has the molecular formula C17H20Cl3NO4 and a molecular weight of 408.71 g/mol. Its IUPAC name is methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
PubChem CID24867750
Molecular FormulaC17H20Cl3NO4
Molecular Weight408.71 g/mol
Exact Mass407.05
IUPAC Namemethyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C17H20Cl3NO4/c1-12(7-6-10-14(22)24-2)15(13-8-4-3-5-9-13)21-16(23)25-11-17(18,19)20/h3-9,12,15H,10-11H2,1-2H3,(H,21,23)/b7-6+/t12-,15+/m1/s1
InChIKeyJXFFSYBLBKAHLO-BQKNJBSGSA-N
XLogP4.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,5R,6S)-6-(3-methoxyphenyl)-5-methyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate
CID 24867749
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 11545199
2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 101490832
methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate
CID 101439601
methyl (E,4R,5S)-5-(methoxycarbonylamino)-4-methyl-5-phenylpent-2-enoate
CID 102524757
methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate
CID 101078147
methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 15658634
2,2,2-trichloroethyl N-(1-phenylhept-2-ynyl)carbamate
CID 102299157
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
ethyl 5-phenylhex-3-enoate
CID 71407022
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate?
The IUPAC name of methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate (CID 24867750) is methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate.
What is the SMILES notation for methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate?
The canonical SMILES for methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate is COC(=O)C/C=C/[C@@H](C)[C@H](NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate?
The InChIKey is JXFFSYBLBKAHLO-BQKNJBSGSA-N. The full InChI is InChI=1S/C17H20Cl3NO4/c1-12(7-6-10-14(22)24-2)15(13-8-4-3-5-9-13)21-16(23)25-11-17(18,19)20/h3-9,12,15H,10-11H2,1-2H3,(H,21,23)/b7-6+/t12-,15+/m1/s1.
What are the key properties of methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate?
methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate has a molecular weight of 408.71 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R,6S)-5-methyl-6-phenyl-6-(2,2,2-trichloroethoxycarbonylamino)hex-3-enoate is sourced from PubChem (CID 24867750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).