2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide

C9H17F2N3O2 — CID 129497782

IUPAC2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide
SMILESCCOC[C@@H]1CC(F)(F)CN1CC(N)=NO
InChIInChI=1S/C9H17F2N3O2/c1-2-16-5-7-3-9(10,11)6-14(7)4-8(12)13-15/h7,15H,2-6H2,1H3,(H2,12,13)/t7-/m0/s1
InChIKeyHJBZWFPBIQIOHZ-ZETCQYMHSA-N
MW237.25 g/mol
LogP0.48
Rot. Bonds5

About 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide

2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 129497782) has the molecular formula C9H17F2N3O2 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide
PubChem CID129497782
Molecular FormulaC9H17F2N3O2
Molecular Weight237.25 g/mol
Exact Mass237.13
IUPAC Name2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide
SMILESCCOC[C@@H]1CC(F)(F)CN1CC(N)=NO
InChIInChI=1S/C9H17F2N3O2/c1-2-16-5-7-3-9(10,11)6-14(7)4-8(12)13-15/h7,15H,2-6H2,1H3,(H2,12,13)/t7-/m0/s1
InChIKeyHJBZWFPBIQIOHZ-ZETCQYMHSA-N
XLogP0.48
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide (CID 129497782) is 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide is CCOC[C@@H]1CC(F)(F)CN1CC(N)=NO.
What is the InChIKey of 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is HJBZWFPBIQIOHZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F2N3O2/c1-2-16-5-7-3-9(10,11)6-14(7)4-8(12)13-15/h7,15H,2-6H2,1H3,(H2,12,13)/t7-/m0/s1.
What are the key properties of 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide?
2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 237.25 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(ethoxymethyl)-4,4-difluoropyrrolidin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 129497782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).