1-(3,4-dimethoxypyrrolidin-1-yl)ethanone

C8H15NO3 — CID 89259810

IUPAC1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
SMILESCOC1CN(C(C)=O)CC1OC
InChIInChI=1S/C8H15NO3/c1-6(10)9-4-7(11-2)8(5-9)12-3/h7-8H,4-5H2,1-3H3
InChIKeyQNJVJXRHVJZEMK-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.12
Rot. Bonds2

About 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone

1-(3,4-dimethoxypyrrolidin-1-yl)ethanone (PubChem CID 89259810) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
PubChem CID89259810
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
SMILESCOC1CN(C(C)=O)CC1OC
InChIInChI=1S/C8H15NO3/c1-6(10)9-4-7(11-2)8(5-9)12-3/h7-8H,4-5H2,1-3H3
InChIKeyQNJVJXRHVJZEMK-UHFFFAOYSA-N
XLogP-0.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-[(3R)-3-hydroxy-4-methoxypyrrolidin-1-yl]ethanone
CID 143657767
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
3,4-dimethoxypyrrolidine-1-carbohydrazide
CID 103536753
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
(3,4-dimethoxypyrrolidin-1-yl)-piperidin-1-ylmethanone
CID 103532063
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 103533251
1-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)ethanone
CID 103533144
ethane;1-(3-methylazetidin-1-yl)ethanone
CID 143998304
1-(3-fluoroazetidin-1-yl)ethanone
CID 89181336
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
3-chloro-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 103531434

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone (CID 89259810) is 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone is COC1CN(C(C)=O)CC1OC.
What is the InChIKey of 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone?
The InChIKey is QNJVJXRHVJZEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(10)9-4-7(11-2)8(5-9)12-3/h7-8H,4-5H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone?
1-(3,4-dimethoxypyrrolidin-1-yl)ethanone has a molecular weight of 173.21 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 89259810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).