2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C14H16N2O3 — CID 66291798

IUPAC2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccccc1C#N)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C14H16N2O3/c1-10(14(18)16-7-6-12(17)9-16)19-13-5-3-2-4-11(13)8-15/h2-5,10,12,17H,6-7,9H2,1H3/t10?,12-/m1/s1
InChIKeyBZYVOGKKELKULG-TVKKRMFBSA-N
MW260.29 g/mol
LogP0.92
Rot. Bonds3

About 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 66291798) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID66291798
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccccc1C#N)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C14H16N2O3/c1-10(14(18)16-7-6-12(17)9-16)19-13-5-3-2-4-11(13)8-15/h2-5,10,12,17H,6-7,9H2,1H3/t10?,12-/m1/s1
InChIKeyBZYVOGKKELKULG-TVKKRMFBSA-N
XLogP0.92
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(2-cyanophenoxy)propanoyl]piperidin-4-yl]acetamide
CID 56797155
2-[(2S)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759342
2-[(2S)-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95759344
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 66262018
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-[(2S)-1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95343524
2-[(2S)-1-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 96514374
2-[1-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 166269651
2-(2-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 111118289
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
(2S)-1-[(2S)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766784
(2S)-1-[(2R)-2-(2-cyanophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 95766785

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 66291798) is 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1ccccc1C#N)C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is BZYVOGKKELKULG-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(14(18)16-7-6-12(17)9-16)19-13-5-3-2-4-11(13)8-15/h2-5,10,12,17H,6-7,9H2,1H3/t10?,12-/m1/s1.
What are the key properties of 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 260.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 66291798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).