methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate

C18H22F3NO4 — CID 71501685

IUPACmethyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate
SMILESCOC(=O)[C@H](C/C=C(\c1ccccc1)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-14(15(23)25-4)11-10-13(18(19,20)21)12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3,(H,22,24)/b13-10+/t14-/m0/s1
InChIKeyOYKQEWOYBHNXOL-UELRPHRMSA-N
MW373.37 g/mol
LogP4.09
Rot. Bonds5

About methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate

methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate (PubChem CID 71501685) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate
PubChem CID71501685
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Namemethyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate
SMILESCOC(=O)[C@H](C/C=C(\c1ccccc1)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-14(15(23)25-4)11-10-13(18(19,20)21)12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3,(H,22,24)/b13-10+/t14-/m0/s1
InChIKeyOYKQEWOYBHNXOL-UELRPHRMSA-N
XLogP4.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate with MolForge

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Related Compounds

methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (E,2S)-5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 71501506
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate?
The IUPAC name of methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate (CID 71501685) is methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate.
What is the SMILES notation for methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate?
The canonical SMILES for methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate is COC(=O)[C@H](C/C=C(\c1ccccc1)C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate?
The InChIKey is OYKQEWOYBHNXOL-UELRPHRMSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(24)22-14(15(23)25-4)11-10-13(18(19,20)21)12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3,(H,22,24)/b13-10+/t14-/m0/s1.
What are the key properties of methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate?
methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate has a molecular weight of 373.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate is sourced from PubChem (CID 71501685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).