(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol

C13H18BrNO3 — CID 111123162

IUPAC(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
SMILESOC(COc1ccc(Br)cc1)CN1CC[C@H](O)C1
InChIInChI=1S/C13H18BrNO3/c14-10-1-3-13(4-2-10)18-9-12(17)8-15-6-5-11(16)7-15/h1-4,11-12,16-17H,5-9H2/t11-,12?/m0/s1
InChIKeyAILIYDFORTUSEL-PXYINDEMSA-N
MW316.19 g/mol
LogP1.26
Rot. Bonds5

About (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol

(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol (PubChem CID 111123162) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
PubChem CID111123162
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
SMILESOC(COc1ccc(Br)cc1)CN1CC[C@H](O)C1
InChIInChI=1S/C13H18BrNO3/c14-10-1-3-13(4-2-10)18-9-12(17)8-15-6-5-11(16)7-15/h1-4,11-12,16-17H,5-9H2/t11-,12?/m0/s1
InChIKeyAILIYDFORTUSEL-PXYINDEMSA-N
XLogP1.26
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
1-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperidin-3-ol
CID 110877607
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
1-[3-[4-(4-chlorophenyl)phenoxy]-2-hydroxypropyl]piperidin-3-ol
CID 21396143
1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol;hydron;chloride
CID 2999825
(2S)-1-(4-bromophenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 1308324
(3R)-1-[2-hydroxy-3-(2-methylphenoxy)propyl]pyrrolidin-3-ol
CID 111101940
1-(4-aminophenoxy)-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol
CID 63166051
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol (CID 111123162) is (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol is OC(COc1ccc(Br)cc1)CN1CC[C@H](O)C1.
What is the InChIKey of (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol?
The InChIKey is AILIYDFORTUSEL-PXYINDEMSA-N. The full InChI is InChI=1S/C13H18BrNO3/c14-10-1-3-13(4-2-10)18-9-12(17)8-15-6-5-11(16)7-15/h1-4,11-12,16-17H,5-9H2/t11-,12?/m0/s1.
What are the key properties of (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol?
(3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol has a molecular weight of 316.19 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-bromophenoxy)-2-hydroxypropyl]pyrrolidin-3-ol is sourced from PubChem (CID 111123162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).