3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one

C9H16N2O2 — CID 86749483

IUPAC3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
SMILESCC(CC(=O)[C@@H]1CCCN1C)=NO
InChIInChI=1S/C9H16N2O2/c1-7(10-13)6-9(12)8-4-3-5-11(8)2/h8,13H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyQEXXQHQCZCZQLD-QMMMGPOBSA-N
MW184.24 g/mol
LogP0.89
Rot. Bonds3

About 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one

3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one (PubChem CID 86749483) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one.

Molecular Properties

Compound Name3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
PubChem CID86749483
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
SMILESCC(CC(=O)[C@@H]1CCCN1C)=NO
InChIInChI=1S/C9H16N2O2/c1-7(10-13)6-9(12)8-4-3-5-11(8)2/h8,13H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyQEXXQHQCZCZQLD-QMMMGPOBSA-N
XLogP0.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(3E)-3-hydroxyimino-1-(1-methylazetidin-2-yl)butan-1-one
CID 91349002
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
2-amino-1-(1-methylpyrrolidin-2-yl)ethanone
CID 83479164
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 89049382
(2R)-N-acetyl-1-methylpyrrolidine-2-carboxamide
CID 90115350
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
butan-2-one;ethane;1-(1-methylpyrrolidin-2-yl)ethanone
CID 91387688
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
(2S)-1-methylpyrrolidine-2-carbohydrazide
CID 12522151
2-methylguanidine;1-(1-methylpyrrolidin-2-yl)ethanone
CID 143816509

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one?
The IUPAC name of 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one (CID 86749483) is 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one.
What is the SMILES notation for 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one?
The canonical SMILES for 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one is CC(CC(=O)[C@@H]1CCCN1C)=NO.
What is the InChIKey of 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one?
The InChIKey is QEXXQHQCZCZQLD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(10-13)6-9(12)8-4-3-5-11(8)2/h8,13H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one?
3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one has a molecular weight of 184.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one is sourced from PubChem (CID 86749483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).