4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

C15H18N2O3 — CID 115965203

IUPAC4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCC(O)C1CCN(C(=O)COc2ccc(C#N)cc2)C1
InChIInChI=1S/C15H18N2O3/c1-11(18)13-6-7-17(9-13)15(19)10-20-14-4-2-12(8-16)3-5-14/h2-5,11,13,18H,6-7,9-10H2,1H3
InChIKeyJFRHKKPEFYZQMK-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.17
Rot. Bonds4

About 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 115965203) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID115965203
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCC(O)C1CCN(C(=O)COc2ccc(C#N)cc2)C1
InChIInChI=1S/C15H18N2O3/c1-11(18)13-6-7-17(9-13)15(19)10-20-14-4-2-12(8-16)3-5-14/h2-5,11,13,18H,6-7,9-10H2,1H3
InChIKeyJFRHKKPEFYZQMK-UHFFFAOYSA-N
XLogP1.17
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-cyanophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031118
2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966187
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 112630530
2-(2-ethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023413
4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533324
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile
CID 66370455
4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 51090889
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 115966082
4-[2-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 56795828
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
(2R)-4-[2-(4-cyanophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129367315
1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carbonitrile
CID 49063748

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (CID 115965203) is 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is CC(O)C1CCN(C(=O)COc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is JFRHKKPEFYZQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(18)13-6-7-17(9-13)15(19)10-20-14-4-2-12(8-16)3-5-14/h2-5,11,13,18H,6-7,9-10H2,1H3.
What are the key properties of 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 115965203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).