[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C16H16N2O4 — CID 2407203

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C16H16N2O4/c1-21-14-6-2-11(3-7-14)8-12(9-17)16(20)22-10-15(19)18-13-4-5-13/h2-3,6-8,13H,4-5,10H2,1H3,(H,18,19)/b12-8+
InChIKeyYPIPGZWCLASWPH-XYOKQWHBSA-N
MW300.31 g/mol
LogP1.42
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2407203) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2407203
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C16H16N2O4/c1-21-14-6-2-11(3-7-14)8-12(9-17)16(20)22-10-15(19)18-13-4-5-13/h2-3,6-8,13H,4-5,10H2,1H3,(H,18,19)/b12-8+
InChIKeyYPIPGZWCLASWPH-XYOKQWHBSA-N
XLogP1.42
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 2407203) is [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC2CC2)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YPIPGZWCLASWPH-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-14-6-2-11(3-7-14)8-12(9-17)16(20)22-10-15(19)18-13-4-5-13/h2-3,6-8,13H,4-5,10H2,1H3,(H,18,19)/b12-8+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2407203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).