3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one

C20H29NO4 — CID 129447177

IUPAC3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)cc(OCCC(=O)N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1
InChIInChI=1S/C20H29NO4/c1-14-10-15(2)12-16(11-14)25-9-6-20(23)21-7-3-4-18(21)17-13-24-8-5-19(17)22/h10-12,17-19,22H,3-9,13H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyCPLNMRYXYQPDLA-IPMKNSEASA-N
MW347.45 g/mol
LogP2.46
Rot. Bonds5

About 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 129447177) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID129447177
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)cc(OCCC(=O)N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1
InChIInChI=1S/C20H29NO4/c1-14-10-15(2)12-16(11-14)25-9-6-20(23)21-7-3-4-18(21)17-13-24-8-5-19(17)22/h10-12,17-19,22H,3-9,13H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyCPLNMRYXYQPDLA-IPMKNSEASA-N
XLogP2.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346671
3-(3,5-dimethylphenoxy)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 134060467
2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346265
2-(5-fluoro-2-methoxyphenyl)-1-[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]ethanone
CID 154738919
3-(3,5-dimethylphenoxy)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]propan-1-one
CID 75470555
[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129349776
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 128965133
[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 129491176
2-(2,4-difluorophenyl)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129447409
3-(3,5-dimethylphenyl)-1-[3-(2-hydroxycyclopentyl)morpholin-4-yl]propan-1-one
CID 128987941
3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129349673
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447336

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one (CID 129447177) is 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one is Cc1cc(C)cc(OCCC(=O)N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is CPLNMRYXYQPDLA-IPMKNSEASA-N. The full InChI is InChI=1S/C20H29NO4/c1-14-10-15(2)12-16(11-14)25-9-6-20(23)21-7-3-4-18(21)17-13-24-8-5-19(17)22/h10-12,17-19,22H,3-9,13H2,1-2H3/t17-,18+,19+/m0/s1.
What are the key properties of 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 347.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129447177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).