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

C15H17NO4 — CID 2543523

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC2CC2)c1
InChIInChI=1S/C15H17NO4/c1-19-13-4-2-3-11(9-13)5-8-15(18)20-10-14(17)16-12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,16,17)/b8-5+
InChIKeyKCKSLOKTMUZHOU-VMPITWQZSA-N
MW275.30 g/mol
LogP1.53
Rot. Bonds6

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

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 2543523) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID2543523
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC2CC2)c1
InChIInChI=1S/C15H17NO4/c1-19-13-4-2-3-11(9-13)5-8-15(18)20-10-14(17)16-12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,16,17)/b8-5+
InChIKeyKCKSLOKTMUZHOU-VMPITWQZSA-N
XLogP1.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 2543523) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NC2CC2)c1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is KCKSLOKTMUZHOU-VMPITWQZSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-13-4-2-3-11(9-13)5-8-15(18)20-10-14(17)16-12-6-7-12/h2-5,8-9,12H,6-7,10H2,1H3,(H,16,17)/b8-5+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 275.30 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2543523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).