[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C20H26N2O6S — CID 8790147

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C20H26N2O6S/c1-16(20(24)21-10-2-3-11-21)28-19(23)9-6-17-4-7-18(8-5-17)29(25,26)22-12-14-27-15-13-22/h4-9,16H,2-3,10-15H2,1H3/b9-6+/t16-/m0/s1
InChIKeyWQQFDDZHNBKHIC-FSNWXROXSA-N
MW422.50 g/mol
LogP1.27
Rot. Bonds6

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 8790147) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID8790147
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C20H26N2O6S/c1-16(20(24)21-10-2-3-11-21)28-19(23)9-6-17-4-7-18(8-5-17)29(25,26)22-12-14-27-15-13-22/h4-9,16H,2-3,10-15H2,1H3/b9-6+/t16-/m0/s1
InChIKeyWQQFDDZHNBKHIC-FSNWXROXSA-N
XLogP1.27
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
CID 16568764
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761529
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 7649305
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852611
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981246
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981244
propan-2-yl 3-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]propanoate
CID 55440480
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
CID 3895054
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300050
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476429

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 8790147) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is WQQFDDZHNBKHIC-FSNWXROXSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-16(20(24)21-10-2-3-11-21)28-19(23)9-6-17-4-7-18(8-5-17)29(25,26)22-12-14-27-15-13-22/h4-9,16H,2-3,10-15H2,1H3/b9-6+/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 422.50 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 8790147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).