[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C21H20FNO3 — CID 2603709

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H20FNO3/c22-18-10-4-2-7-16(18)12-13-21(25)26-14-20(24)23-19-11-5-8-15-6-1-3-9-17(15)19/h1-4,6-7,9-10,12-13,19H,5,8,11,14H2,(H,23,24)/b13-12+/t19-/m1/s1
InChIKeyUOVAPHSYZUCGDR-JXOMPUQVSA-N
MW353.39 g/mol
LogP3.58
Rot. Bonds5

About [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2603709) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2603709
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H20FNO3/c22-18-10-4-2-7-16(18)12-13-21(25)26-14-20(24)23-19-11-5-8-15-6-1-3-9-17(15)19/h1-4,6-7,9-10,12-13,19H,5,8,11,14H2,(H,23,24)/b13-12+/t19-/m1/s1
InChIKeyUOVAPHSYZUCGDR-JXOMPUQVSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.58
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-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2603709) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1F)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is UOVAPHSYZUCGDR-JXOMPUQVSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-18-10-4-2-7-16(18)12-13-21(25)26-14-20(24)23-19-11-5-8-15-6-1-3-9-17(15)19/h1-4,6-7,9-10,12-13,19H,5,8,11,14H2,(H,23,24)/b13-12+/t19-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 353.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2603709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).