methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate

C17H23NO4 — CID 10357745

IUPACmethyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC=C(C)C)cc1)NC(C)=O
InChIInChI=1S/C17H23NO4/c1-12(2)9-10-22-15-7-5-14(6-8-15)11-16(17(20)21-4)18-13(3)19/h5-9,16H,10-11H2,1-4H3,(H,18,19)
InChIKeyRPQFJXKTLAVARI-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.25
Rot. Bonds7

About methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate

methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate (PubChem CID 10357745) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate
PubChem CID10357745
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC=C(C)C)cc1)NC(C)=O
InChIInChI=1S/C17H23NO4/c1-12(2)9-10-22-15-7-5-14(6-8-15)11-16(17(20)21-4)18-13(3)19/h5-9,16H,10-11H2,1-4H3,(H,18,19)
InChIKeyRPQFJXKTLAVARI-UHFFFAOYSA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate (CID 10357745) is methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate is COC(=O)C(Cc1ccc(OCC=C(C)C)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate?
The InChIKey is RPQFJXKTLAVARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(2)9-10-22-15-7-5-14(6-8-15)11-16(17(20)21-4)18-13(3)19/h5-9,16H,10-11H2,1-4H3,(H,18,19).
What are the key properties of methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate?
methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate has a molecular weight of 305.37 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[4-(3-methylbut-2-enoxy)phenyl]propanoate is sourced from PubChem (CID 10357745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).