2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid

C14H17NO4 — CID 90765768

IUPAC2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid
SMILESC=C(COC(CNC(C)=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-10(14(17)18)9-19-13(8-15-11(2)16)12-6-4-3-5-7-12/h3-7,13H,1,8-9H2,2H3,(H,15,16)(H,17,18)
InChIKeyKNQZOGKCIAGIKG-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.52
Rot. Bonds7

About 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid

2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid (PubChem CID 90765768) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid
PubChem CID90765768
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid
SMILESC=C(COC(CNC(C)=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-10(14(17)18)9-19-13(8-15-11(2)16)12-6-4-3-5-7-12/h3-7,13H,1,8-9H2,2H3,(H,15,16)(H,17,18)
InChIKeyKNQZOGKCIAGIKG-UHFFFAOYSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid (CID 90765768) is 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid is C=C(COC(CNC(C)=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid?
The InChIKey is KNQZOGKCIAGIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(14(17)18)9-19-13(8-15-11(2)16)12-6-4-3-5-7-12/h3-7,13H,1,8-9H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid?
2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-1-phenylethoxy)methyl]prop-2-enoic acid is sourced from PubChem (CID 90765768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).