[1-phenyl-1-(prop-2-enoylamino)ethyl] acetate

C13H15NO3 — CID 175313376

IUPAC[1-phenyl-1-(prop-2-enoylamino)ethyl] acetate
SMILESC=CC(=O)NC(C)(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-4-12(16)14-13(3,17-10(2)15)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3,(H,14,16)
InChIKeyLYWGJGDOTTXCHZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.72
Rot. Bonds4

About [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate

[1-phenyl-1-(prop-2-enoylamino)ethyl] acetate (PubChem CID 175313376) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate.

Molecular Properties

Compound Name[1-phenyl-1-(prop-2-enoylamino)ethyl] acetate
PubChem CID175313376
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[1-phenyl-1-(prop-2-enoylamino)ethyl] acetate
SMILESC=CC(=O)NC(C)(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-4-12(16)14-13(3,17-10(2)15)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3,(H,14,16)
InChIKeyLYWGJGDOTTXCHZ-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3,3,3-trifluoro-1-methoxy-1-(3-methylphenyl)propyl]acetamide
CID 134838437
N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 134838892
N-(3,3,3-trifluoro-1-methoxy-1-phenylpropyl)acetamide
CID 134858821
N-[3,3,3-trifluoro-1-(4-fluorophenyl)-1-methoxypropyl]acetamide
CID 134858881
[1-(2-Fluorophenyl)-1-methoxyethyl]carbamic acid
CID 66877184
[1-(2,3-Difluorophenyl)-1-methoxyethyl]carbamic acid
CID 68726221
[1-Methoxy-1-(2,3,4-trifluorophenyl)ethyl]carbamic acid
CID 68730994
[(S)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl] acetate
CID 172811542
[1-(2-Fluorophenyl)-1-methoxybutyl]carbamic acid
CID 174741179
4-Acetyl-2-methyl(phenyl)-5-methyloxazole
CID 129874686
methyl 2-acetamido-5-methyl-2-phenyl-3H-furan-4-carboxylate
CID 164683675
2-Ethyl-6-methyl-2-phenyl-2,3-dihydro-1,3-oxazin-4-one
CID 568975

Frequently Asked Questions

What is the IUPAC name of [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate?
The IUPAC name of [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate (CID 175313376) is [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate.
What is the SMILES notation for [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate?
The canonical SMILES for [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate is C=CC(=O)NC(C)(OC(C)=O)c1ccccc1.
What is the InChIKey of [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate?
The InChIKey is LYWGJGDOTTXCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-12(16)14-13(3,17-10(2)15)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3,(H,14,16).
What are the key properties of [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate?
[1-phenyl-1-(prop-2-enoylamino)ethyl] acetate has a molecular weight of 233.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-1-(prop-2-enoylamino)ethyl] acetate is sourced from PubChem (CID 175313376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).