3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide

C9H17N3O4 — CID 103536736

IUPAC3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide
SMILESCOC1CN(C(=O)CC(N)=NO)CC1OC
InChIInChI=1S/C9H17N3O4/c1-15-6-4-12(5-7(6)16-2)9(13)3-8(10)11-14/h6-7,14H,3-5H2,1-2H3,(H2,10,11)
InChIKeyGCPSQLVTBNIMFQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.00
Rot. Bonds4

About 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide

3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide (PubChem CID 103536736) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide.

Molecular Properties

Compound Name3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide
PubChem CID103536736
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide
SMILESCOC1CN(C(=O)CC(N)=NO)CC1OC
InChIInChI=1S/C9H17N3O4/c1-15-6-4-12(5-7(6)16-2)9(13)3-8(10)11-14/h6-7,14H,3-5H2,1-2H3,(H2,10,11)
InChIKeyGCPSQLVTBNIMFQ-UHFFFAOYSA-N
XLogP-1.00
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-(4-methoxypiperidin-1-yl)-3-oxopropanimidamide
CID 43373257
3-(2,6-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 43155988
2-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]-N'-hydroxyethanimidamide
CID 129414353
1-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)ethanone
CID 103533144
3-(3,4-dimethylpiperazin-1-yl)-N'-hydroxy-3-oxopropanimidamide
CID 77000498
N'-hydroxy-3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanimidamide
CID 103501053
3,4-dimethoxypyrrolidine-1-carbohydrazide
CID 103536753
3-amino-1-(3-hydroxy-4-methoxypyrrolidin-1-yl)propan-1-one
CID 121203853
2-[1-(aminomethyl)cyclohexyl]-1-(3,4-dimethoxypyrrolidin-1-yl)ethanone
CID 103533215
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 103533251
3-(1,1-dioxo-1,4-thiazinan-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 43581927
2-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]acetic acid
CID 103531253

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide?
The IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide (CID 103536736) is 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide.
What is the SMILES notation for 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide?
The canonical SMILES for 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide is COC1CN(C(=O)CC(N)=NO)CC1OC.
What is the InChIKey of 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide?
The InChIKey is GCPSQLVTBNIMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-15-6-4-12(5-7(6)16-2)9(13)3-8(10)11-14/h6-7,14H,3-5H2,1-2H3,(H2,10,11).
What are the key properties of 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide?
3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide has a molecular weight of 231.25 g/mol, XLogP of -1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxypyrrolidin-1-yl)-N'-hydroxy-3-oxopropanimidamide is sourced from PubChem (CID 103536736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).