1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine

C12H21N — CID 153319014

IUPAC1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine
SMILESC[C@H](C#CC(C)(C)C)N1CCCC1
InChIInChI=1S/C12H21N/c1-11(7-8-12(2,3)4)13-9-5-6-10-13/h11H,5-6,9-10H2,1-4H3/t11-/m1/s1
InChIKeyGHVZKHSZKBYOOX-LLVKDONJSA-N
MW179.31 g/mol
LogP2.52
Rot. Bonds1

About 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine

1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine (PubChem CID 153319014) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine
PubChem CID153319014
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine
SMILESC[C@H](C#CC(C)(C)C)N1CCCC1
InChIInChI=1S/C12H21N/c1-11(7-8-12(2,3)4)13-9-5-6-10-13/h11H,5-6,9-10H2,1-4H3/t11-/m1/s1
InChIKeyGHVZKHSZKBYOOX-LLVKDONJSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-5-pyrrolidin-1-ylhex-3-yn-2-ol
CID 21225055
1-(4-methylsulfanylbut-3-yn-2-yl)pyrrolidine
CID 166650172
1-[(2S)-3,3-dimethylbutan-2-yl]pyrrolidine
CID 129260340
ethane;1-propan-2-ylpyrrolidine
CID 167557798
1-[(2S)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-[(2R)-5,5-dimethylhex-3-yn-2-yl]piperidine;1-(5,5-dimethylhex-3-yn-2-yl)piperidine;3-(4,4-dimethylpent-2-ynyl)-3-azabicyclo[4.1.0]heptane;5-(4,4-dimethylpent-2-ynyl)-5-azaspiro[2.4]heptane;1-(4,4-dimethylpent-2-ynyl)-2-methylpiperidine;1-(4,4-dimethylpent-2-ynyl)-3-methylpiperidine;(2S)-1-(4,4-dimethylpent-2-ynyl)-2-methylpiperidine;(2R)-1-(4,4-dimethylpent-2-ynyl)-2-methylpiperidine;(3S)-1-(4,4-dimethylpent-2-ynyl)-3-methylpiperidine;(3R)-1-(4,4-dimethylpent-2-ynyl)-3-methylpiperidine;1-(4,4-dimethylpent-2-ynyl)piperidine
CID 167669383
ethane;1-(1-fluoroethyl)piperidine
CID 162429283
1-(4,4-dimethylpentan-2-yl)azepane
CID 130352451
3-pyrrolidin-1-ylbutanenitrile
CID 46318245
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338
1-propan-2-ylpiperidine;hydrobromide
CID 44887258
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668
3-(azocan-1-yl)butanenitrile
CID 60913131

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine?
The IUPAC name of 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine (CID 153319014) is 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine?
The canonical SMILES for 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine is C[C@H](C#CC(C)(C)C)N1CCCC1.
What is the InChIKey of 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine?
The InChIKey is GHVZKHSZKBYOOX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21N/c1-11(7-8-12(2,3)4)13-9-5-6-10-13/h11H,5-6,9-10H2,1-4H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine?
1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine has a molecular weight of 179.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5,5-dimethylhex-3-yn-2-yl]pyrrolidine is sourced from PubChem (CID 153319014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).