methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate

C18H23NO8S — CID 25147156

IUPACmethyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23NO8S/c1-24-15-7-5-12(9-16(15)25-2)6-8-17(20)19-11-13(27-28(4,22)23)10-14(19)18(21)26-3/h5-9,13-14H,10-11H2,1-4H3/b8-6+/t13-,14+/m1/s1
InChIKeyMOFHEJYRFDDJMD-RNUUNTDPSA-N
MW413.45 g/mol
LogP0.84
Rot. Bonds7

About methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate (PubChem CID 25147156) has the molecular formula C18H23NO8S and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate
PubChem CID25147156
Molecular FormulaC18H23NO8S
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC Namemethyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H23NO8S/c1-24-15-7-5-12(9-16(15)25-2)6-8-17(20)19-11-13(27-28(4,22)23)10-14(19)18(21)26-3/h5-9,13-14H,10-11H2,1-4H3/b8-6+/t13-,14+/m1/s1
InChIKeyMOFHEJYRFDDJMD-RNUUNTDPSA-N
XLogP0.84
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate
CID 141060726
methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 141060751
methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate
CID 141075521
methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(pyridine-3-carbonylamino)pyrrolidine-2-carboxylate
CID 25147249
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 99874962
methyl (2S,4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-1-(3,4,5-trimethoxybenzoyl)pyrrolidine-2-carboxylate
CID 141116158
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 58697208

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate (CID 25147156) is methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate?
The InChIKey is MOFHEJYRFDDJMD-RNUUNTDPSA-N. The full InChI is InChI=1S/C18H23NO8S/c1-24-15-7-5-12(9-16(15)25-2)6-8-17(20)19-11-13(27-28(4,22)23)10-14(19)18(21)26-3/h5-9,13-14H,10-11H2,1-4H3/b8-6+/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 25147156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).