[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C22H22FNO4 — CID 9107021

IUPAC[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FNO4/c1-3-14-27-20-11-4-17(5-12-20)6-13-22(26)28-15-21(25)24-16(2)18-7-9-19(23)10-8-18/h3-13,16H,1,14-15H2,2H3,(H,24,25)/b13-6+/t16-/m1/s1
InChIKeyZVGGHKCVPVPWQN-MSXUNZPYSA-N
MW383.42 g/mol
LogP3.82
Rot. Bonds9

About [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 9107021) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID9107021
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FNO4/c1-3-14-27-20-11-4-17(5-12-20)6-13-22(26)28-15-21(25)24-16(2)18-7-9-19(23)10-8-18/h3-13,16H,1,14-15H2,2H3,(H,24,25)/b13-6+/t16-/m1/s1
InChIKeyZVGGHKCVPVPWQN-MSXUNZPYSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663735
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767501
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613498
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 16520420
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767039
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 134030570
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 18208260
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9334139
2-(4-aminophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 61026509
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 5148320
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 9107021) is [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is ZVGGHKCVPVPWQN-MSXUNZPYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-3-14-27-20-11-4-17(5-12-20)6-13-22(26)28-15-21(25)24-16(2)18-7-9-19(23)10-8-18/h3-13,16H,1,14-15H2,2H3,(H,24,25)/b13-6+/t16-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 383.42 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9107021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).