1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine

C13H23NO — CID 167692130

IUPAC1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine
SMILESC#CN1CC(OC(C)(C)C)CC1C(C)C
InChIInChI=1S/C13H23NO/c1-7-14-9-11(15-13(4,5)6)8-12(14)10(2)3/h1,10-12H,8-9H2,2-6H3
InChIKeyHCNZLSPRYZSZAQ-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.49
Rot. Bonds2

About 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine

1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine (PubChem CID 167692130) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine
PubChem CID167692130
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine
SMILESC#CN1CC(OC(C)(C)C)CC1C(C)C
InChIInChI=1S/C13H23NO/c1-7-14-9-11(15-13(4,5)6)8-12(14)10(2)3/h1,10-12H,8-9H2,2-6H3
InChIKeyHCNZLSPRYZSZAQ-UHFFFAOYSA-N
XLogP2.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-4-methyl-2-propan-2-ylpyrrolidine
CID 167643568
[4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol
CID 143677760
(2R)-1-ethynyl-4-methyl-2-propan-2-ylpiperazine
CID 167652259
(3R)-1-ethynyl-3-methyl-2-propan-2-ylazetidine
CID 167693917
(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 50999186
(1R,5S)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 167586217
(1S,5R)-3-ethynyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 167605728
1-cyclopropyl-3-[(2-methylpropan-2-yl)oxy]azetidine
CID 166567369
(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid
CID 90779724
1-ethynyl-4-methoxy-4-methyl-2-propan-2-ylpyrrolidine
CID 167655730
(3S)-3-fluoro-1-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]pyrrolidine
CID 170255743
(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 58663929

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine?
The IUPAC name of 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine (CID 167692130) is 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine?
The canonical SMILES for 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine is C#CN1CC(OC(C)(C)C)CC1C(C)C.
What is the InChIKey of 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine?
The InChIKey is HCNZLSPRYZSZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-7-14-9-11(15-13(4,5)6)8-12(14)10(2)3/h1,10-12H,8-9H2,2-6H3.
What are the key properties of 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine?
1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine has a molecular weight of 209.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine is sourced from PubChem (CID 167692130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).