[(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate

C11H11NO3 — CID 57005689

IUPAC[(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate
SMILESC=C(NOC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-8(12-15-9(2)13)11(14)10-6-4-3-5-7-10/h3-7,12H,1H2,2H3
InChIKeySMRLLROJVIDHNB-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.45
Rot. Bonds4

About [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate

[(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate (PubChem CID 57005689) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate.

Molecular Properties

Compound Name[(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate
PubChem CID57005689
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name[(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate
SMILESC=C(NOC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C11H11NO3/c1-8(12-15-9(2)13)11(14)10-6-4-3-5-7-10/h3-7,12H,1H2,2H3
InChIKeySMRLLROJVIDHNB-UHFFFAOYSA-N
XLogP1.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenylglyoxylic acid amide
CID 82018
2-Amino-3-methylnaphthalene-1,4-dione
CID 12251093
Crotonophenone, 3-amino-
CID 5524548
2-Amino-2-methyl-1-phenylpropan-1-one hydrochloride
CID 12246947
methyl (Z)-2-amino-4-oxo-4-phenylbut-2-enoate
CID 10822102
2-Amino-3-(2-methylprop-1-en-1-yl)naphthalene-1,4-dione
CID 44627498
3-Amino-1-phenyl-2-buten-1-one
CID 318534
(Z)-2-amino-4-methoxy-4-methyl-1-phenylpent-2-en-1-one
CID 823186
1-(4-Fluorophenyl)-2-(hydroxyamino)-2-methyl-1-propanone hydrochloride
CID 1371994
(Z)-2-amino-4-oxo-4-phenylbut-2-enoic acid
CID 44458637
O-Acetyl benzohydroxamate
CID 146688
2-Amino-2-methyl-1-phenylpropan-1-one
CID 413891

Frequently Asked Questions

What is the IUPAC name of [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate?
The IUPAC name of [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate (CID 57005689) is [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate.
What is the SMILES notation for [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate?
The canonical SMILES for [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate is C=C(NOC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate?
The InChIKey is SMRLLROJVIDHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(12-15-9(2)13)11(14)10-6-4-3-5-7-10/h3-7,12H,1H2,2H3.
What are the key properties of [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate?
[(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate has a molecular weight of 205.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-oxo-3-phenylprop-1-en-2-yl)amino] acetate is sourced from PubChem (CID 57005689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).