2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone

C19H20N4O — CID 94614680

IUPAC2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H20N4O/c24-19(14-23-18-11-5-4-10-17(18)20-21-23)22-12-6-9-16(22)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m0/s1
InChIKeyBHBSWVNINXQMSO-INIZCTEOSA-N
MW320.40 g/mol
LogP2.66
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone (PubChem CID 94614680) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone
PubChem CID94614680
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H20N4O/c24-19(14-23-18-11-5-4-10-17(18)20-21-23)22-12-6-9-16(22)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m0/s1
InChIKeyBHBSWVNINXQMSO-INIZCTEOSA-N
XLogP2.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
N-[2-[(2R)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-2-yl]ethyl]cyclopentanecarboxamide
CID 92632158
N-[2-[(2S)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 92634296
2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569415
2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 99865867
2-(benzotriazol-1-yl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 154799821
1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 95298452
2-(benzotriazol-1-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 51266720
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-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone (CID 94614680) is 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone is O=C(Cn1nnc2ccccc21)N1CCC[C@H]1Cc1ccccc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone?
The InChIKey is BHBSWVNINXQMSO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N4O/c24-19(14-23-18-11-5-4-10-17(18)20-21-23)22-12-6-9-16(22)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14H2/t16-/m0/s1.
What are the key properties of 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone has a molecular weight of 320.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 94614680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).