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

C22H23FN2O4 — CID 7954038

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H23FN2O4/c1-16(29-21(26)11-4-17-2-5-18(23)6-3-17)22(27)24-19-7-9-20(10-8-19)25-12-14-28-15-13-25/h2-11,16H,12-15H2,1H3,(H,24,27)/b11-4+/t16-/m0/s1
InChIKeyLEKSGRHMSPKCGU-VBGPOXQHSA-N
MW398.43 g/mol
LogP3.25
Rot. Bonds6

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

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 7954038) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID7954038
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H23FN2O4/c1-16(29-21(26)11-4-17-2-5-18(23)6-3-17)22(27)24-19-7-9-20(10-8-19)25-12-14-28-15-13-25/h2-11,16H,12-15H2,1H3,(H,24,27)/b11-4+/t16-/m0/s1
InChIKeyLEKSGRHMSPKCGU-VBGPOXQHSA-N
XLogP3.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
methyl (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 91689830
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663506
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767300
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7952663
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
(2R)-2-(3-fluorophenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 7781817

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 7954038) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is LEKSGRHMSPKCGU-VBGPOXQHSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-16(29-21(26)11-4-17-2-5-18(23)6-3-17)22(27)24-19-7-9-20(10-8-19)25-12-14-28-15-13-25/h2-11,16H,12-15H2,1H3,(H,24,27)/b11-4+/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 398.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7954038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).