(2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol

C21H26FNO2 — CID 124725003

IUPAC(2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1cccc(C)c1OC[C@@H](O)CN1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H26FNO2/c1-15-5-3-6-16(2)21(15)25-14-19(24)13-23-12-4-7-20(23)17-8-10-18(22)11-9-17/h3,5-6,8-11,19-20,24H,4,7,12-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyAVTOQKCDIIRURG-PMACEKPBSA-N
MW343.44 g/mol
LogP4.02
Rot. Bonds6

About (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol

(2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 124725003) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID124725003
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1cccc(C)c1OC[C@@H](O)CN1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H26FNO2/c1-15-5-3-6-16(2)21(15)25-14-19(24)13-23-12-4-7-20(23)17-8-10-18(22)11-9-17/h3,5-6,8-11,19-20,24H,4,7,12-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyAVTOQKCDIIRURG-PMACEKPBSA-N
XLogP4.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 92817655
4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one
CID 124839148
1-(2,6-dimethylphenoxy)-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propan-2-ol
CID 138959567
(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 95569820
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 110883592
(2S)-1-(2-methylphenoxy)-3-[(2R)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-2-ol
CID 100718470
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 100843621
1-(2,6-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237803
1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 51338380
(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94784188
2-(4-fluorophenyl)-1-(2-methylpropyl)azepane
CID 90816221

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol (CID 124725003) is (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol is Cc1cccc(C)c1OC[C@@H](O)CN1CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is AVTOQKCDIIRURG-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-15-5-3-6-16(2)21(15)25-14-19(24)13-23-12-4-7-20(23)17-8-10-18(22)11-9-17/h3,5-6,8-11,19-20,24H,4,7,12-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol?
(2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 343.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 124725003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).