tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate

C15H21NO2 — CID 10955879

IUPACtert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C/c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO2/c1-12(16-14(17)18-15(2,3)4)10-11-13-8-6-5-7-9-13/h5-12H,1-4H3,(H,16,17)/b11-10+/t12-/m0/s1
InChIKeyIQGIDYRGWBCFGY-IIANPFDCSA-N
MW247.34 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate (PubChem CID 10955879) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
PubChem CID10955879
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nametert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C/c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO2/c1-12(16-14(17)18-15(2,3)4)10-11-13-8-6-5-7-9-13/h5-12H,1-4H3,(H,16,17)/b11-10+/t12-/m0/s1
InChIKeyIQGIDYRGWBCFGY-IIANPFDCSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
tert-butyl N-[(E,2S)-5-anilino-4-methyl-5-oxopent-3-en-2-yl]carbamate
CID 15545961
2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid
CID 78088559
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
(2S,4R,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 10093914
[(1R)-2,2,2-trichloro-1-phenylethyl] N-[(E,2R)-4-(4-methylphenyl)but-3-en-2-yl]carbamate
CID 135058188
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate (CID 10955879) is tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate is C[C@@H](/C=C/c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate?
The InChIKey is IQGIDYRGWBCFGY-IIANPFDCSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(16-14(17)18-15(2,3)4)10-11-13-8-6-5-7-9-13/h5-12H,1-4H3,(H,16,17)/b11-10+/t12-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate has a molecular weight of 247.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 10955879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).