1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one

C13H25NO2 — CID 58935323

IUPAC1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@@H](O)CN1C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-12(2,3)11(16)10-7-9(15)8-14(10)13(4,5)6/h9-10,15H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyYWSJYTIZQPZMFM-ZJUUUORDSA-N
MW227.35 g/mol
LogP1.84
Rot. Bonds1

About 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 58935323) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID58935323
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1C[C@@H](O)CN1C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-12(2,3)11(16)10-7-9(15)8-14(10)13(4,5)6/h9-10,15H,7-8H2,1-6H3/t9-,10+/m1/s1
InChIKeyYWSJYTIZQPZMFM-ZJUUUORDSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 58935323) is 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1C[C@@H](O)CN1C(C)(C)C.
What is the InChIKey of 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YWSJYTIZQPZMFM-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2,3)11(16)10-7-9(15)8-14(10)13(4,5)6/h9-10,15H,7-8H2,1-6H3/t9-,10+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 227.35 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-tert-butyl-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58935323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).