tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate

C15H20BrNO3 — CID 67156334

IUPACtert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C/c1ccc(Br)cc1)CO
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-13(10-18)9-6-11-4-7-12(16)8-5-11/h4-9,13,18H,10H2,1-3H3,(H,17,19)/b9-6+/t13-/m0/s1
InChIKeyHREKGBYBJPYTHN-PPGNKHEKSA-N
MW342.23 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate (PubChem CID 67156334) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
PubChem CID67156334
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](/C=C/c1ccc(Br)cc1)CO
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-13(10-18)9-6-11-4-7-12(16)8-5-11/h4-9,13,18H,10H2,1-3H3,(H,17,19)/b9-6+/t13-/m0/s1
InChIKeyHREKGBYBJPYTHN-PPGNKHEKSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(E)-1-(4-bromophenyl)-6-hydroxyhex-1-en-3-yl]carbamate
CID 153448498
tert-butyl N-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
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[(E)-3-(4-bromophenyl)prop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134900413
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
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tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
CID 118199463
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
CID 122432663
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate
CID 56839830
tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate
CID 139123161
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate (CID 67156334) is tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](/C=C/c1ccc(Br)cc1)CO.
What is the InChIKey of tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate?
The InChIKey is HREKGBYBJPYTHN-PPGNKHEKSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,3)20-14(19)17-13(10-18)9-6-11-4-7-12(16)8-5-11/h4-9,13,18H,10H2,1-3H3,(H,17,19)/b9-6+/t13-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate has a molecular weight of 342.23 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate is sourced from PubChem (CID 67156334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).