1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol

C23H27NO — CID 90918252

IUPAC1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol
SMILESCC(C)(C)c1cc(C(O)C#Cc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C23H27NO/c1-23(2,3)20-17-19(12-13-21(20)24-15-7-8-16-24)22(25)14-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,17,22,25H,7-8,15-16H2,1-3H3
InChIKeyIOAJIIVQBKFNMW-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.67
Rot. Bonds2

About 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol

1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol (PubChem CID 90918252) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol
PubChem CID90918252
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol
SMILESCC(C)(C)c1cc(C(O)C#Cc2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C23H27NO/c1-23(2,3)20-17-19(12-13-21(20)24-15-7-8-16-24)22(25)14-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,17,22,25H,7-8,15-16H2,1-3H3
InChIKeyIOAJIIVQBKFNMW-UHFFFAOYSA-N
XLogP4.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol?
The IUPAC name of 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol (CID 90918252) is 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol.
What is the SMILES notation for 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol?
The canonical SMILES for 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol is CC(C)(C)c1cc(C(O)C#Cc2ccccc2)ccc1N1CCCC1.
What is the InChIKey of 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol?
The InChIKey is IOAJIIVQBKFNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO/c1-23(2,3)20-17-19(12-13-21(20)24-15-7-8-16-24)22(25)14-11-18-9-5-4-6-10-18/h4-6,9-10,12-13,17,22,25H,7-8,15-16H2,1-3H3.
What are the key properties of 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol?
1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol has a molecular weight of 333.48 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol is sourced from PubChem (CID 90918252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).