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

C17H21NO6 — CID 25146956

IUPACmethyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H21NO6/c1-22-14-6-4-11(8-15(14)23-2)5-7-16(20)18-10-12(19)9-13(18)17(21)24-3/h4-8,12-13,19H,9-10H2,1-3H3/b7-5+/t12-,13+/m1/s1
InChIKeyWXWCEHFFHYJWIF-JOVKLMRISA-N
MW335.36 g/mol
LogP0.85
Rot. Bonds5

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

methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 25146956) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID25146956
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namemethyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H21NO6/c1-22-14-6-4-11(8-15(14)23-2)5-7-16(20)18-10-12(19)9-13(18)17(21)24-3/h4-8,12-13,19H,9-10H2,1-3H3/b7-5+/t12-,13+/m1/s1
InChIKeyWXWCEHFFHYJWIF-JOVKLMRISA-N
XLogP0.85
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.85
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 methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 25146956) is methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](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-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WXWCEHFFHYJWIF-JOVKLMRISA-N. The full InChI is InChI=1S/C17H21NO6/c1-22-14-6-4-11(8-15(14)23-2)5-7-16(20)18-10-12(19)9-13(18)17(21)24-3/h4-8,12-13,19H,9-10H2,1-3H3/b7-5+/t12-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 25146956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).