1-tert-butyl-2-ethynyl-2-phenylpyrrolidine

C16H21N — CID 158569826

IUPAC1-tert-butyl-2-ethynyl-2-phenylpyrrolidine
SMILESC#CC1(c2ccccc2)CCCN1C(C)(C)C
InChIInChI=1S/C16H21N/c1-5-16(14-10-7-6-8-11-14)12-9-13-17(16)15(2,3)4/h1,6-8,10-11H,9,12-13H2,2-4H3
InChIKeyJCZXOAVHWRPIBP-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.41
Rot. Bonds1

About 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine

1-tert-butyl-2-ethynyl-2-phenylpyrrolidine (PubChem CID 158569826) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-2-ethynyl-2-phenylpyrrolidine
PubChem CID158569826
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-tert-butyl-2-ethynyl-2-phenylpyrrolidine
SMILESC#CC1(c2ccccc2)CCCN1C(C)(C)C
InChIInChI=1S/C16H21N/c1-5-16(14-10-7-6-8-11-14)12-9-13-17(16)15(2,3)4/h1,6-8,10-11H,9,12-13H2,2-4H3
InChIKeyJCZXOAVHWRPIBP-UHFFFAOYSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine?
The IUPAC name of 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine (CID 158569826) is 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine.
What is the SMILES notation for 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine?
The canonical SMILES for 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine is C#CC1(c2ccccc2)CCCN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine?
The InChIKey is JCZXOAVHWRPIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-5-16(14-10-7-6-8-11-14)12-9-13-17(16)15(2,3)4/h1,6-8,10-11H,9,12-13H2,2-4H3.
What are the key properties of 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine?
1-tert-butyl-2-ethynyl-2-phenylpyrrolidine has a molecular weight of 227.35 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-ethynyl-2-phenylpyrrolidine is sourced from PubChem (CID 158569826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).