2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C18H27N5O3 — CID 70734253

IUPAC2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)Cn2nc3ccccc3n2)C[C@@H]1CO
InChIInChI=1S/C18H27N5O3/c1-2-21(7-8-24)9-14-10-22(11-15(14)13-25)18(26)12-23-19-16-5-3-4-6-17(16)20-23/h3-6,14-15,24-25H,2,7-13H2,1H3/t14-,15-/m1/s1
InChIKeyQVCOVJUJXLFVGW-HUUCEWRRSA-N
MW361.45 g/mol
LogP-0.19
Rot. Bonds8

About 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 70734253) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID70734253
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)Cn2nc3ccccc3n2)C[C@@H]1CO
InChIInChI=1S/C18H27N5O3/c1-2-21(7-8-24)9-14-10-22(11-15(14)13-25)18(26)12-23-19-16-5-3-4-6-17(16)20-23/h3-6,14-15,24-25H,2,7-13H2,1H3/t14-,15-/m1/s1
InChIKeyQVCOVJUJXLFVGW-HUUCEWRRSA-N
XLogP-0.19
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-N-phenylacetamide
CID 70721320
(2,3-dichlorophenyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70719148
[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 70763320
(3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70712382
(2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70781211
6-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 70754941
2-(benzotriazol-2-yl)-1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]ethanone
CID 96579253
2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
2-(benzotriazol-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone
CID 74250068
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 70781219
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-quinazolin-4-yloxyethanone
CID 70722433
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70713701

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 70734253) is 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CCN(CCO)C[C@@H]1CN(C(=O)Cn2nc3ccccc3n2)C[C@@H]1CO.
What is the InChIKey of 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QVCOVJUJXLFVGW-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-2-21(7-8-24)9-14-10-22(11-15(14)13-25)18(26)12-23-19-16-5-3-4-6-17(16)20-23/h3-6,14-15,24-25H,2,7-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 361.45 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-1-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70734253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).