2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone

C20H22N4O2 — CID 99865867

IUPAC2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C20H22N4O2/c1-2-26-16-11-9-15(10-12-16)18-8-5-13-23(18)20(25)14-24-19-7-4-3-6-17(19)21-22-24/h3-4,6-7,9-12,18H,2,5,8,13-14H2,1H3/t18-/m1/s1
InChIKeyGUUBIRGKPAAILO-GOSISDBHSA-N
MW350.42 g/mol
LogP3.19
Rot. Bonds5

About 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 99865867) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID99865867
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C20H22N4O2/c1-2-26-16-11-9-15(10-12-16)18-8-5-13-23(18)20(25)14-24-19-7-4-3-6-17(19)21-22-24/h3-4,6-7,9-12,18H,2,5,8,13-14H2,1H3/t18-/m1/s1
InChIKeyGUUBIRGKPAAILO-GOSISDBHSA-N
XLogP3.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569415
2-(benzotriazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023926
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023927
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124975797
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
5-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 139000306
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 52528825
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110899355
2-(benzotriazol-1-yl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 154799821
2-(benzotriazol-1-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 51266720
2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone
CID 94614680

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 99865867) is 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone is CCOc1ccc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is GUUBIRGKPAAILO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-26-16-11-9-15(10-12-16)18-8-5-13-23(18)20(25)14-24-19-7-4-3-6-17(19)21-22-24/h3-4,6-7,9-12,18H,2,5,8,13-14H2,1H3/t18-/m1/s1.
What are the key properties of 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 350.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99865867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).