1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one

C19H29NO2 — CID 58341260

IUPAC1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CC(Oc2ccccc2)CN1C(C)(C)C
InChIInChI=1S/C19H29NO2/c1-18(2,3)17(21)16-12-15(13-20(16)19(4,5)6)22-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3
InChIKeyUFZBNEQQOUBTCI-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.92
Rot. Bonds3

About 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one

1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 58341260) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
PubChem CID58341260
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CC(Oc2ccccc2)CN1C(C)(C)C
InChIInChI=1S/C19H29NO2/c1-18(2,3)17(21)16-12-15(13-20(16)19(4,5)6)22-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3
InChIKeyUFZBNEQQOUBTCI-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one (CID 58341260) is 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CC(Oc2ccccc2)CN1C(C)(C)C.
What is the InChIKey of 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is UFZBNEQQOUBTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-18(2,3)17(21)16-12-15(13-20(16)19(4,5)6)22-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one?
1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58341260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).