[2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C18H23NO3 — CID 6219683

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NC1CCCCCC1
InChIInChI=1S/C18H23NO3/c20-17(19-16-10-6-1-2-7-11-16)14-22-18(21)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,1-2,6-7,10-11,14H2,(H,19,20)/b13-12+
InChIKeyVFFIMSYEGJFOQQ-OUKQBFOZSA-N
MW301.39 g/mol
LogP3.08
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 6219683) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID6219683
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NC1CCCCCC1
InChIInChI=1S/C18H23NO3/c20-17(19-16-10-6-1-2-7-11-16)14-22-18(21)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,1-2,6-7,10-11,14H2,(H,19,20)/b13-12+
InChIKeyVFFIMSYEGJFOQQ-OUKQBFOZSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 6219683) is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is VFFIMSYEGJFOQQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17(19-16-10-6-1-2-7-11-16)14-22-18(21)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,1-2,6-7,10-11,14H2,(H,19,20)/b13-12+.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 301.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6219683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).