(2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol

C14H21NO3 — CID 155569187

IUPAC(2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol
SMILESCOCc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)cc1
InChIInChI=1S/C14H21NO3/c1-9-13(16)14(17)12(15(9)2)11-6-4-10(5-7-11)8-18-3/h4-7,9,12-14,16-17H,8H2,1-3H3/t9-,12-,13-,14-/m1/s1
InChIKeyUNJNDZLTRZAQOZ-ICGCDAGXSA-N
MW251.33 g/mol
LogP0.93
Rot. Bonds3

About (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol

(2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol (PubChem CID 155569187) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol
PubChem CID155569187
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol
SMILESCOCc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)cc1
InChIInChI=1S/C14H21NO3/c1-9-13(16)14(17)12(15(9)2)11-6-4-10(5-7-11)8-18-3/h4-7,9,12-14,16-17H,8H2,1-3H3/t9-,12-,13-,14-/m1/s1
InChIKeyUNJNDZLTRZAQOZ-ICGCDAGXSA-N
XLogP0.93
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol (CID 155569187) is (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol is COCc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)N2C)cc1.
What is the InChIKey of (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol?
The InChIKey is UNJNDZLTRZAQOZ-ICGCDAGXSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-13(16)14(17)12(15(9)2)11-6-4-10(5-7-11)8-18-3/h4-7,9,12-14,16-17H,8H2,1-3H3/t9-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol?
(2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol has a molecular weight of 251.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-[4-(methoxymethyl)phenyl]-1,5-dimethylpyrrolidine-3,4-diol is sourced from PubChem (CID 155569187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).