dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate

C18H21NO6 — CID 11824206

IUPACdimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C/C=C/c2cccc(OC)c2)C(=O)N1C(=O)OC
InChIInChI=1S/C18H21NO6/c1-23-14-9-5-7-12(10-14)6-4-8-13-11-15(17(21)24-2)19(16(13)20)18(22)25-3/h4-7,9-10,13,15H,8,11H2,1-3H3/b6-4+/t13-,15+/m1/s1
InChIKeyATLVXLCFHSIDJF-HNLSUCLVSA-N
MW347.37 g/mol
LogP2.26
Rot. Bonds5

About dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate

dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11824206) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11824206
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C/C=C/c2cccc(OC)c2)C(=O)N1C(=O)OC
InChIInChI=1S/C18H21NO6/c1-23-14-9-5-7-12(10-14)6-4-8-13-11-15(17(21)24-2)19(16(13)20)18(22)25-3/h4-7,9-10,13,15H,8,11H2,1-3H3/b6-4+/t13-,15+/m1/s1
InChIKeyATLVXLCFHSIDJF-HNLSUCLVSA-N
XLogP2.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S,4R)-4-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11023670
dimethyl (2S,4R)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11782796
2-[(Z)-3-(3-methoxyphenyl)prop-2-enyl]-1,3-dioxane
CID 117062487
(E)-6-(3-methoxyphenyl)hex-5-en-3-one
CID 71490780
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
(2R)-1-[(E)-4-(3-methoxyphenyl)but-3-enyl]-N-methylpyrrolidine-2-carboxamide
CID 97221680
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
(E)-3-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 5375231
[(E)-3-(3-methoxyphenyl)prop-2-enyl] formate
CID 173173536
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 11824206) is dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](C/C=C/c2cccc(OC)c2)C(=O)N1C(=O)OC.
What is the InChIKey of dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is ATLVXLCFHSIDJF-HNLSUCLVSA-N. The full InChI is InChI=1S/C18H21NO6/c1-23-14-9-5-7-12(10-14)6-4-8-13-11-15(17(21)24-2)19(16(13)20)18(22)25-3/h4-7,9-10,13,15H,8,11H2,1-3H3/b6-4+/t13-,15+/m1/s1.
What are the key properties of dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate?
dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11824206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).