[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

C22H22FN3O4 — CID 9384174

IUPAC[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc3cccc(F)c3)c2C)no1
InChIInChI=1S/C22H22FN3O4/c1-13-10-17(15(3)26(13)20-11-14(2)30-25-20)8-9-21(27)29-16(4)22(28)24-19-7-5-6-18(23)12-19/h5-12,16H,1-4H3,(H,24,28)/b9-8+/t16-/m0/s1
InChIKeyYGJQRKKXZNNPPX-FDMDGMSGSA-N
MW411.43 g/mol
LogP4.11
Rot. Bonds6

About [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 9384174) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
PubChem CID9384174
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc3cccc(F)c3)c2C)no1
InChIInChI=1S/C22H22FN3O4/c1-13-10-17(15(3)26(13)20-11-14(2)30-25-20)8-9-21(27)29-16(4)22(28)24-19-7-5-6-18(23)12-19/h5-12,16H,1-4H3,(H,24,28)/b9-8+/t16-/m0/s1
InChIKeyYGJQRKKXZNNPPX-FDMDGMSGSA-N
XLogP4.11
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (CID 9384174) is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is Cc1cc(-n2c(C)cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc3cccc(F)c3)c2C)no1.
What is the InChIKey of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is YGJQRKKXZNNPPX-FDMDGMSGSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-10-17(15(3)26(13)20-11-14(2)30-25-20)8-9-21(27)29-16(4)22(28)24-19-7-5-6-18(23)12-19/h5-12,16H,1-4H3,(H,24,28)/b9-8+/t16-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 411.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 9384174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).