2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

C15H18N2O3 — CID 102738509

IUPAC2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCC1CCN(C(=O)COc2ccccc2C#N)C1CO
InChIInChI=1S/C15H18N2O3/c1-11-6-7-17(13(11)9-18)15(19)10-20-14-5-3-2-4-12(14)8-16/h2-5,11,13,18H,6-7,9-10H2,1H3
InChIKeyADLGMVONFREIHV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.17
Rot. Bonds4

About 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile

2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 102738509) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID102738509
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESCC1CCN(C(=O)COc2ccccc2C#N)C1CO
InChIInChI=1S/C15H18N2O3/c1-11-6-7-17(13(11)9-18)15(19)10-20-14-5-3-2-4-12(14)8-16/h2-5,11,13,18H,6-7,9-10H2,1H3
InChIKeyADLGMVONFREIHV-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

2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 93044931
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533289
1-[2-(2-cyanophenoxy)acetyl]pyrrolidine-2-carboxamide
CID 43183682
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115746379
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 83137794
2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 167863445
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 38607341
2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile
CID 120954900
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzonitrile
CID 4303205
2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
CID 56813489
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (CID 102738509) is 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is CC1CCN(C(=O)COc2ccccc2C#N)C1CO.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is ADLGMVONFREIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11-6-7-17(13(11)9-18)15(19)10-20-14-5-3-2-4-12(14)8-16/h2-5,11,13,18H,6-7,9-10H2,1H3.
What are the key properties of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-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 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 102738509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).