[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C17H21NO5 — CID 7872520

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO5/c1-12(19)18-14(10-13-8-6-5-7-9-13)16(21)22-11-15(20)23-17(2,3)4/h5-10H,11H2,1-4H3,(H,18,19)/b14-10-
InChIKeyYONIOTOSGNPSAF-UVTDQMKNSA-N
MW319.36 g/mol
LogP2.05
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7872520) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7872520
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO5/c1-12(19)18-14(10-13-8-6-5-7-9-13)16(21)22-11-15(20)23-17(2,3)4/h5-10H,11H2,1-4H3,(H,18,19)/b14-10-
InChIKeyYONIOTOSGNPSAF-UVTDQMKNSA-N
XLogP2.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7872520) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is YONIOTOSGNPSAF-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12(19)18-14(10-13-8-6-5-7-9-13)16(21)22-11-15(20)23-17(2,3)4/h5-10H,11H2,1-4H3,(H,18,19)/b14-10-.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7872520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).