[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C20H19ClFNO3 — CID 8022318

IUPAC[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1Cl)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO3/c1-14(20(25)23-13-12-15-6-9-17(22)10-7-15)26-19(24)11-8-16-4-2-3-5-18(16)21/h2-11,14H,12-13H2,1H3,(H,23,25)/b11-8+/t14-/m0/s1
InChIKeyXZKLIHBBHBCYJI-ZHZWZMEUSA-N
MW375.83 g/mol
LogP3.78
Rot. Bonds7

About [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 8022318) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID8022318
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1Cl)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C20H19ClFNO3/c1-14(20(25)23-13-12-15-6-9-17(22)10-7-15)26-19(24)11-8-16-4-2-3-5-18(16)21/h2-11,14H,12-13H2,1H3,(H,23,25)/b11-8+/t14-/m0/s1
InChIKeyXZKLIHBBHBCYJI-ZHZWZMEUSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.78
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 [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 8022318) is [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccccc1Cl)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is XZKLIHBBHBCYJI-ZHZWZMEUSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c1-14(20(25)23-13-12-15-6-9-17(22)10-7-15)26-19(24)11-8-16-4-2-3-5-18(16)21/h2-11,14H,12-13H2,1H3,(H,23,25)/b11-8+/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 375.83 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 8022318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).