4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

C17H30N4O3 — CID 131725534

IUPAC4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCON=C1C[C@@H](C(=O)N2CCCCC2)N(C(=O)CCCN(C)C)C1
InChIInChI=1S/C17H30N4O3/c1-19(2)9-7-8-16(22)21-13-14(18-24-3)12-15(21)17(23)20-10-5-4-6-11-20/h15H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyZSSWTOFPKWLLQV-HNNXBMFYSA-N
MW338.45 g/mol
LogP0.94
Rot. Bonds6

About 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one

4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 131725534) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
PubChem CID131725534
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
SMILESCON=C1C[C@@H](C(=O)N2CCCCC2)N(C(=O)CCCN(C)C)C1
InChIInChI=1S/C17H30N4O3/c1-19(2)9-7-8-16(22)21-13-14(18-24-3)12-15(21)17(23)20-10-5-4-6-11-20/h15H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyZSSWTOFPKWLLQV-HNNXBMFYSA-N
XLogP0.94
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one (CID 131725534) is 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is CON=C1C[C@@H](C(=O)N2CCCCC2)N(C(=O)CCCN(C)C)C1.
What is the InChIKey of 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is ZSSWTOFPKWLLQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-19(2)9-7-8-16(22)21-13-14(18-24-3)12-15(21)17(23)20-10-5-4-6-11-20/h15H,4-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one?
4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 338.45 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[(2S)-4-methoxyimino-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 131725534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).