(3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol

C14H21NO2 — CID 99850417

IUPAC(3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol
SMILESCc1ccc(C)c([C@H](O)CN2CC[C@@H](O)C2)c1
InChIInChI=1S/C14H21NO2/c1-10-3-4-11(2)13(7-10)14(17)9-15-6-5-12(16)8-15/h3-4,7,12,14,16-17H,5-6,8-9H2,1-2H3/t12-,14-/m1/s1
InChIKeyHPMCEZYFHSLZSP-TZMCWYRMSA-N
MW235.33 g/mol
LogP1.40
Rot. Bonds3

About (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol

(3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol (PubChem CID 99850417) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol
PubChem CID99850417
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol
SMILESCc1ccc(C)c([C@H](O)CN2CC[C@@H](O)C2)c1
InChIInChI=1S/C14H21NO2/c1-10-3-4-11(2)13(7-10)14(17)9-15-6-5-12(16)8-15/h3-4,7,12,14,16-17H,5-6,8-9H2,1-2H3/t12-,14-/m1/s1
InChIKeyHPMCEZYFHSLZSP-TZMCWYRMSA-N
XLogP1.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 3464047
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(2,4-dimethylphenyl)ethanol
CID 63165368
3-cyclohexyl-1-(2,5-dimethylphenyl)propan-1-ol
CID 55200190
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1-(2,5-dimethylphenyl)ethanol
CID 63026968
2-(4-aminopiperidin-1-yl)-1-(2,4-dimethylphenyl)ethanol
CID 56771247
1-(2,5-dimethylphenyl)-2-(4-piperidin-1-ylsulfonylpiperazin-1-yl)ethanol
CID 46968099
2-[(2S)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]propan-2-ol
CID 124741203
1-(2,5-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol
CID 53180191
1-(2-methoxy-5-methylphenyl)-2-(3-propylpyrrolidin-1-yl)ethanol
CID 115667609
(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103882994

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol (CID 99850417) is (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol is Cc1ccc(C)c([C@H](O)CN2CC[C@@H](O)C2)c1.
What is the InChIKey of (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol?
The InChIKey is HPMCEZYFHSLZSP-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-3-4-11(2)13(7-10)14(17)9-15-6-5-12(16)8-15/h3-4,7,12,14,16-17H,5-6,8-9H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol?
(3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol has a molecular weight of 235.33 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol is sourced from PubChem (CID 99850417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).