1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one

C15H21NO3 — CID 111781944

IUPAC1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1C)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C15H21NO3/c1-3-13(15(18)16-9-8-12(17)10-16)19-14-7-5-4-6-11(14)2/h4-7,12-13,17H,3,8-10H2,1-2H3/t12-,13?/m1/s1
InChIKeyTZDZHOXHZOAUDS-PZORYLMUSA-N
MW263.34 g/mol
LogP1.75
Rot. Bonds4

About 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one (PubChem CID 111781944) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
PubChem CID111781944
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1C)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C15H21NO3/c1-3-13(15(18)16-9-8-12(17)10-16)19-14-7-5-4-6-11(14)2/h4-7,12-13,17H,3,8-10H2,1-2H3/t12-,13?/m1/s1
InChIKeyTZDZHOXHZOAUDS-PZORYLMUSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119648473
(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125148922
(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 94019570
2-(2-methylphenoxy)-1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]butan-1-one
CID 136561532
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
(3R)-3-hydroxy-N-[2-(2-methylphenoxy)propyl]piperidine-1-carboxamide
CID 167822127
2-(2-fluorophenoxy)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)butan-1-one
CID 136570836
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 99131307

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one (CID 111781944) is 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one is CCC(Oc1ccccc1C)C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one?
The InChIKey is TZDZHOXHZOAUDS-PZORYLMUSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-13(15(18)16-9-8-12(17)10-16)19-14-7-5-4-6-11(14)2/h4-7,12-13,17H,3,8-10H2,1-2H3/t12-,13?/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one?
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one is sourced from PubChem (CID 111781944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).