(2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

C14H21NO4 — CID 933141

IUPAC(2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
SMILESCOc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@H](C)N2C)cc1OC
InChIInChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12+,13+,14+/m0/s1
InChIKeyWCNPJVPXLWJQIR-OKVQYTGBSA-N
MW267.32 g/mol
LogP0.80
Rot. Bonds3

About (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

(2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol (PubChem CID 933141) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
PubChem CID933141
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
SMILESCOc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@H](C)N2C)cc1OC
InChIInChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12+,13+,14+/m0/s1
InChIKeyWCNPJVPXLWJQIR-OKVQYTGBSA-N
XLogP0.80
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol (CID 933141) is (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol is COc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@H](C)N2C)cc1OC.
What is the InChIKey of (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol?
The InChIKey is WCNPJVPXLWJQIR-OKVQYTGBSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12+,13+,14+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol?
(2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol has a molecular weight of 267.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol is sourced from PubChem (CID 933141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).