(3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine

C16H21NO — CID 155594443

IUPAC(3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine
SMILESC#CC(C)(C)N1CC[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C16H21NO/c1-4-16(2,3)17-11-10-15(12-17)18-13-14-8-6-5-7-9-14/h1,5-9,15H,10-13H2,2-3H3/t15-/m1/s1
InChIKeyAPJVXBPVGVJKIA-OAHLLOKOSA-N
MW243.35 g/mol
LogP2.69
Rot. Bonds4

About (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine

(3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine (PubChem CID 155594443) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine.

Molecular Properties

Compound Name(3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine
PubChem CID155594443
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine
SMILESC#CC(C)(C)N1CC[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C16H21NO/c1-4-16(2,3)17-11-10-15(12-17)18-13-14-8-6-5-7-9-14/h1,5-9,15H,10-13H2,2-3H3/t15-/m1/s1
InChIKeyAPJVXBPVGVJKIA-OAHLLOKOSA-N
XLogP2.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine?
The IUPAC name of (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine (CID 155594443) is (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine.
What is the SMILES notation for (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine?
The canonical SMILES for (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine is C#CC(C)(C)N1CC[C@@H](OCc2ccccc2)C1.
What is the InChIKey of (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine?
The InChIKey is APJVXBPVGVJKIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-16(2,3)17-11-10-15(12-17)18-13-14-8-6-5-7-9-14/h1,5-9,15H,10-13H2,2-3H3/t15-/m1/s1.
What are the key properties of (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine?
(3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine has a molecular weight of 243.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-methylbut-3-yn-2-yl)-3-phenylmethoxypyrrolidine is sourced from PubChem (CID 155594443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).