5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one

C12H19NO — CID 130478991

IUPAC5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one
SMILESCC(C)(C)C#CCC(=O)C1CCNC1
InChIInChI=1S/C12H19NO/c1-12(2,3)7-4-5-11(14)10-6-8-13-9-10/h10,13H,5-6,8-9H2,1-3H3
InChIKeyCFEBOXYBXBREBT-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.60
Rot. Bonds2

About 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one

5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one (PubChem CID 130478991) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one.

Molecular Properties

Compound Name5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one
PubChem CID130478991
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one
SMILESCC(C)(C)C#CCC(=O)C1CCNC1
InChIInChI=1S/C12H19NO/c1-12(2,3)7-4-5-11(14)10-6-8-13-9-10/h10,13H,5-6,8-9H2,1-3H3
InChIKeyCFEBOXYBXBREBT-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-1-(thietan-3-yl)hex-3-yn-1-one
CID 164657404
3-methylidene-1-pyrrolidin-3-ylpentan-1-one
CID 116568451
(1-amino-2-methylpropan-2-yl) pyrrolidine-3-carboxylate
CID 66769266
3-methyl-1-[(3S)-pyrrolidin-3-yl]but-3-en-1-one
CID 165462735
3-methyl-1-pyrrolidin-3-ylbut-3-en-1-one
CID 116568395
N-(2-amino-2-methylpropyl)pyrrolidine-3-carboxamide
CID 83617629
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376
N-pent-3-ynylpyrrolidine-3-carboxamide
CID 116644143
4-(4,4-dimethylpent-2-ynyl)piperidine
CID 118333407
N-(2,2-dimethylpropyl)-N-methylpyrrolidine-3-carboxamide
CID 63005495
(3S)-N-(2-methylbutan-2-yl)pyrrolidine-3-carboxamide
CID 94915342
2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone
CID 116568207

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one?
The IUPAC name of 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one (CID 130478991) is 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one.
What is the SMILES notation for 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one?
The canonical SMILES for 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one is CC(C)(C)C#CCC(=O)C1CCNC1.
What is the InChIKey of 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one?
The InChIKey is CFEBOXYBXBREBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-12(2,3)7-4-5-11(14)10-6-8-13-9-10/h10,13H,5-6,8-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one?
5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one has a molecular weight of 193.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-pyrrolidin-3-ylhex-3-yn-1-one is sourced from PubChem (CID 130478991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).