(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol

C15H23NO3 — CID 111123240

IUPAC(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
SMILESCc1ccc(C)c(OCC(O)CN2CC[C@H](O)C2)c1
InChIInChI=1S/C15H23NO3/c1-11-3-4-12(2)15(7-11)19-10-14(18)9-16-6-5-13(17)8-16/h3-4,7,13-14,17-18H,5-6,8-10H2,1-2H3/t13-,14?/m0/s1
InChIKeyPGDFADZUSHQGHN-LSLKUGRBSA-N
MW265.35 g/mol
LogP1.11
Rot. Bonds5

About (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol

(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol (PubChem CID 111123240) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
PubChem CID111123240
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
SMILESCc1ccc(C)c(OCC(O)CN2CC[C@H](O)C2)c1
InChIInChI=1S/C15H23NO3/c1-11-3-4-12(2)15(7-11)19-10-14(18)9-16-6-5-13(17)8-16/h3-4,7,13-14,17-18H,5-6,8-10H2,1-2H3/t13-,14?/m0/s1
InChIKeyPGDFADZUSHQGHN-LSLKUGRBSA-N
XLogP1.11
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-hydroxy-3-(2-methylphenoxy)propyl]pyrrolidin-3-ol
CID 111101940
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol
CID 100895072
1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-ol
CID 110877353
(3R)-1-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-3-ol
CID 99850417
1-[1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]pyrrolidin-2-one
CID 111102174
3-[1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-3-yl]propanamide
CID 110924117
(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol (CID 111123240) is (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol is Cc1ccc(C)c(OCC(O)CN2CC[C@H](O)C2)c1.
What is the InChIKey of (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol?
The InChIKey is PGDFADZUSHQGHN-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-3-4-12(2)15(7-11)19-10-14(18)9-16-6-5-13(17)8-16/h3-4,7,13-14,17-18H,5-6,8-10H2,1-2H3/t13-,14?/m0/s1.
What are the key properties of (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol?
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol has a molecular weight of 265.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol is sourced from PubChem (CID 111123240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).