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

C19H17FN2O4 — CID 7970520

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17FN2O4/c1-12(19(25)22-15-9-6-14(7-10-15)18(21)24)26-17(23)11-8-13-4-2-3-5-16(13)20/h2-12H,1H3,(H2,21,24)(H,22,25)/b11-8+/t12-/m0/s1
InChIKeyHEUHJFYVLZDENR-OBIHZWKSSA-N
MW356.35 g/mol
LogP2.51
Rot. Bonds6

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

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7970520) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7970520
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H17FN2O4/c1-12(19(25)22-15-9-6-14(7-10-15)18(21)24)26-17(23)11-8-13-4-2-3-5-16(13)20/h2-12H,1H3,(H2,21,24)(H,22,25)/b11-8+/t12-/m0/s1
InChIKeyHEUHJFYVLZDENR-OBIHZWKSSA-N
XLogP2.51
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485324
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485480
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 24652408
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973848
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 7796305
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949531
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973970
(1-anilino-1-oxopropan-2-yl) (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 6002526

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7970520) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is HEUHJFYVLZDENR-OBIHZWKSSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-12(19(25)22-15-9-6-14(7-10-15)18(21)24)26-17(23)11-8-13-4-2-3-5-16(13)20/h2-12H,1H3,(H2,21,24)(H,22,25)/b11-8+/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 356.35 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7970520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).