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

C13H19NO3 — CID 134849600

IUPAC(2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
SMILESCOc1ccc([C@@H]2[C@H](O)[C@@H](O)[C@H](C)N2C)cc1
InChIInChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11+,12-,13-/m0/s1
InChIKeyGJZNAEFHIYPPEM-MHNYQROPSA-N
MW237.30 g/mol
LogP0.79
Rot. Bonds2

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

(2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol (PubChem CID 134849600) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
PubChem CID134849600
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
SMILESCOc1ccc([C@@H]2[C@H](O)[C@@H](O)[C@H](C)N2C)cc1
InChIInChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11+,12-,13-/m0/s1
InChIKeyGJZNAEFHIYPPEM-MHNYQROPSA-N
XLogP0.79
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol?
The IUPAC name of (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol (CID 134849600) is (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol is COc1ccc([C@@H]2[C@H](O)[C@@H](O)[C@H](C)N2C)cc1.
What is the InChIKey of (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol?
The InChIKey is GJZNAEFHIYPPEM-MHNYQROPSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11+,12-,13-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol?
(2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol has a molecular weight of 237.30 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol is sourced from PubChem (CID 134849600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).