tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate

C23H24F3NO3 — CID 134947200

IUPACtert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate
SMILESCc1ccc([C@@](NC(=O)OC(C)(C)C)(C(=O)/C=C/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO3/c1-16-10-13-18(14-11-16)22(23(24,25)26,27-20(29)30-21(2,3)4)19(28)15-12-17-8-6-5-7-9-17/h5-15H,1-4H3,(H,27,29)/b15-12+/t22-/m1/s1
InChIKeyYHISGXRVLUSFRX-OWSFEGEDSA-N
MW419.44 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate

tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate (PubChem CID 134947200) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate
PubChem CID134947200
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Nametert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate
SMILESCc1ccc([C@@](NC(=O)OC(C)(C)C)(C(=O)/C=C/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO3/c1-16-10-13-18(14-11-16)22(23(24,25)26,27-20(29)30-21(2,3)4)19(28)15-12-17-8-6-5-7-9-17/h5-15H,1-4H3,(H,27,29)/b15-12+/t22-/m1/s1
InChIKeyYHISGXRVLUSFRX-OWSFEGEDSA-N
XLogP5.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
tert-butyl N-[2-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
CID 154704341
tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 142884369
tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate
CID 11303314
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
CID 102065413
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106509443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate (CID 134947200) is tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate is Cc1ccc([C@@](NC(=O)OC(C)(C)C)(C(=O)/C=C/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate?
The InChIKey is YHISGXRVLUSFRX-OWSFEGEDSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-16-10-13-18(14-11-16)22(23(24,25)26,27-20(29)30-21(2,3)4)19(28)15-12-17-8-6-5-7-9-17/h5-15H,1-4H3,(H,27,29)/b15-12+/t22-/m1/s1.
What are the key properties of tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate?
tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate has a molecular weight of 419.44 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R)-1,1,1-trifluoro-2-(4-methylphenyl)-3-oxo-5-phenylpent-4-en-2-yl]carbamate is sourced from PubChem (CID 134947200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).