[(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate

C12H13NO3 — CID 127256880

IUPAC[(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C(N)=O
InChIInChI=1S/C12H13NO3/c1-9(14)16-11(12(13)15)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3,(H2,13,15)/b8-7+/t11-/m1/s1
InChIKeyILNUPQKUNXVNNV-WSKFYRRCSA-N
MW219.24 g/mol
LogP1.12
Rot. Bonds4

About [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate

[(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate (PubChem CID 127256880) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate
PubChem CID127256880
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C(N)=O
InChIInChI=1S/C12H13NO3/c1-9(14)16-11(12(13)15)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3,(H2,13,15)/b8-7+/t11-/m1/s1
InChIKeyILNUPQKUNXVNNV-WSKFYRRCSA-N
XLogP1.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzyloxy)propanamide
CID 344960
(2-amino-2-oxoethyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2553110
(1-amino-1-oxopropan-2-yl) (E)-3-phenylprop-2-enoate
CID 16298537
(E)-N-tert-butyl-4-phenyl-2-propan-2-yloxybut-3-enamide
CID 42643082
[(E)-1-(tert-butylamino)-3-methyl-1-oxo-4-phenylbut-3-en-2-yl] acetate
CID 135002885
[(E)-1-(tert-butylamino)-4-(4-methylphenyl)-1-oxobut-3-en-2-yl] acetate
CID 135003514
[(E)-1-(tert-butylamino)-1-oxo-4-phenylbut-3-en-2-yl] acetate
CID 135043656
(2-amino-2-oxoethyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552632
(2-amino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613128
(2-amino-2-oxoethyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2629882
(2-Amino-2-oxoethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4779737
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355535

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The IUPAC name of [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate (CID 127256880) is [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate is CC(=O)O[C@H](/C=C/c1ccccc1)C(N)=O.
What is the InChIKey of [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate?
The InChIKey is ILNUPQKUNXVNNV-WSKFYRRCSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(14)16-11(12(13)15)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3,(H2,13,15)/b8-7+/t11-/m1/s1.
What are the key properties of [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate?
[(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate has a molecular weight of 219.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-1-amino-1-oxo-4-phenylbut-3-en-2-yl] acetate is sourced from PubChem (CID 127256880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).