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

C21H28F3NO3 — CID 134947198

IUPACtert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate
SMILESCCCCC/C=C/C(=O)[C@](NC(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H28F3NO3/c1-5-6-7-8-12-15-17(26)20(21(22,23)24,16-13-10-9-11-14-16)25-18(27)28-19(2,3)4/h9-15H,5-8H2,1-4H3,(H,25,27)/b15-12+/t20-/m1/s1
InChIKeyAIQVEPWTGPJZHG-IZLCOFNUSA-N
MW399.45 g/mol
LogP5.67
Rot. Bonds8

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

tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate (PubChem CID 134947198) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate
PubChem CID134947198
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Nametert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate
SMILESCCCCC/C=C/C(=O)[C@](NC(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H28F3NO3/c1-5-6-7-8-12-15-17(26)20(21(22,23)24,16-13-10-9-11-14-16)25-18(27)28-19(2,3)4/h9-15H,5-8H2,1-4H3,(H,25,27)/b15-12+/t20-/m1/s1
InChIKeyAIQVEPWTGPJZHG-IZLCOFNUSA-N
XLogP5.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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tert-butyl N-[(1S)-2,2-difluoro-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]carbamate
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tert-butyl N-[(1S)-2,2-difluoro-1-(3-methylphenyl)-3-oxo-3-phenylpropyl]carbamate
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tert-butyl N-[(1S)-2,2-difluoro-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]carbamate
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N-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate (CID 134947198) is tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate is CCCCC/C=C/C(=O)[C@](NC(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate?
The InChIKey is AIQVEPWTGPJZHG-IZLCOFNUSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-5-6-7-8-12-15-17(26)20(21(22,23)24,16-13-10-9-11-14-16)25-18(27)28-19(2,3)4/h9-15H,5-8H2,1-4H3,(H,25,27)/b15-12+/t20-/m1/s1.
What are the key properties of tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate?
tert-butyl N-[(E,2R)-1,1,1-trifluoro-3-oxo-2-phenyldec-4-en-2-yl]carbamate has a molecular weight of 399.45 g/mol, XLogP of 5.67, 8 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-3-oxo-2-phenyldec-4-en-2-yl]carbamate is sourced from PubChem (CID 134947198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).