tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate

C20H26F3NO4 — CID 11991848

IUPACtert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
SMILESC[C@@H](/C=C\C[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H26F3NO4/c1-14(27-13-15-10-6-5-7-11-15)9-8-12-16(17(25)28-19(2,3)4)24-18(26)20(21,22)23/h5-11,14,16H,12-13H2,1-4H3,(H,24,26)/b9-8-/t14-,16+/m0/s1
InChIKeyXWQIVHWPBZHAKQ-AYPLEAKFSA-N
MW401.43 g/mol
LogP3.93
Rot. Bonds8

About tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate

tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate (PubChem CID 11991848) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate.

Molecular Properties

Compound Nametert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
PubChem CID11991848
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Nametert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
SMILESC[C@@H](/C=C\C[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)OCc1ccccc1
InChIInChI=1S/C20H26F3NO4/c1-14(27-13-15-10-6-5-7-11-15)9-8-12-16(17(25)28-19(2,3)4)24-18(26)20(21,22)23/h5-11,14,16H,12-13H2,1-4H3,(H,24,26)/b9-8-/t14-,16+/m0/s1
InChIKeyXWQIVHWPBZHAKQ-AYPLEAKFSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?
The IUPAC name of tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate (CID 11991848) is tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate.
What is the SMILES notation for tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?
The canonical SMILES for tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate is C[C@@H](/C=C\C[C@@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)OCc1ccccc1.
What is the InChIKey of tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?
The InChIKey is XWQIVHWPBZHAKQ-AYPLEAKFSA-N. The full InChI is InChI=1S/C20H26F3NO4/c1-14(27-13-15-10-6-5-7-11-15)9-8-12-16(17(25)28-19(2,3)4)24-18(26)20(21,22)23/h5-11,14,16H,12-13H2,1-4H3,(H,24,26)/b9-8-/t14-,16+/m0/s1.
What are the key properties of tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?
tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate has a molecular weight of 401.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,2R,6S)-6-phenylmethoxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate is sourced from PubChem (CID 11991848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).