methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate

C13H15NO3 — CID 57041202

IUPACmethyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(C)c1NC(C)=O
InChIInChI=1S/C13H15NO3/c1-9-5-4-6-11(7-8-12(16)17-3)13(9)14-10(2)15/h4-8H,1-3H3,(H,14,15)
InChIKeyZRFCZPQWKLAACZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.14
Rot. Bonds3

About methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate

methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate (PubChem CID 57041202) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate
PubChem CID57041202
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(C)c1NC(C)=O
InChIInChI=1S/C13H15NO3/c1-9-5-4-6-11(7-8-12(16)17-3)13(9)14-10(2)15/h4-8H,1-3H3,(H,14,15)
InChIKeyZRFCZPQWKLAACZ-UHFFFAOYSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
methyl (E)-3-(8-methylnaphthalen-1-yl)prop-2-enoate
CID 145265923
methyl (E)-3-(2-acetamido-3-naphthalen-2-ylphenyl)prop-2-enoate
CID 139249331
methyl (E)-3-[3-chloro-2-(methylamino)phenyl]prop-2-enoate
CID 125476757
methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl 3-(6-acetamido-2-methyl-3-pyridinyl)prop-2-enoate
CID 169479439
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl 3-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)prop-2-enoate
CID 87113568
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate
CID 123900615

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate (CID 57041202) is methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate is COC(=O)C=Cc1cccc(C)c1NC(C)=O.
What is the InChIKey of methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate?
The InChIKey is ZRFCZPQWKLAACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-5-4-6-11(7-8-12(16)17-3)13(9)14-10(2)15/h4-8H,1-3H3,(H,14,15).
What are the key properties of methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate?
methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetamido-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 57041202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).