1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid

C15H18N2O3 — CID 63720877

IUPAC1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CCOc2ccc(C#N)cc2)CC1C(=O)O
InChIInChI=1S/C15H18N2O3/c1-11-9-17(10-14(11)15(18)19)6-7-20-13-4-2-12(8-16)3-5-13/h2-5,11,14H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyZWICHACUXFXOQT-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.59
Rot. Bonds5

About 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720877) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720877
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CCOc2ccc(C#N)cc2)CC1C(=O)O
InChIInChI=1S/C15H18N2O3/c1-11-9-17(10-14(11)15(18)19)6-7-20-13-4-2-12(8-16)3-5-13/h2-5,11,14H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyZWICHACUXFXOQT-UHFFFAOYSA-N
XLogP1.59
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 63610370
4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]benzonitrile
CID 92983510
tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid
CID 67096432
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
4-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]ethoxy]benzonitrile;hydrochloride
CID 2993844
1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxamide
CID 43213972
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
[1-[2-(4-cyanophenoxy)ethyl]piperidin-3-yl] carbamate
CID 70421145

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720877) is 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(CCOc2ccc(C#N)cc2)CC1C(=O)O.
What is the InChIKey of 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZWICHACUXFXOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11-9-17(10-14(11)15(18)19)6-7-20-13-4-2-12(8-16)3-5-13/h2-5,11,14H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).