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

C14H15NO3 — CID 2509204

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NC1CC1
InChIInChI=1S/C14H15NO3/c16-13(15-12-7-8-12)10-18-14(17)9-6-11-4-2-1-3-5-11/h1-6,9,12H,7-8,10H2,(H,15,16)/b9-6+
InChIKeyKEBNITAKBHDOQT-RMKNXTFCSA-N
MW245.28 g/mol
LogP1.52
Rot. Bonds5

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

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2509204) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2509204
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)NC1CC1
InChIInChI=1S/C14H15NO3/c16-13(15-12-7-8-12)10-18-14(17)9-6-11-4-2-1-3-5-11/h1-6,9,12H,7-8,10H2,(H,15,16)/b9-6+
InChIKeyKEBNITAKBHDOQT-RMKNXTFCSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.52
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-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2509204) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is KEBNITAKBHDOQT-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13(15-12-7-8-12)10-18-14(17)9-6-11-4-2-1-3-5-11/h1-6,9,12H,7-8,10H2,(H,15,16)/b9-6+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2509204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).