1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one

C15H29NO — CID 135198397

IUPAC1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESC[C@@H]1C[C@@H](C(=O)C(C)(C)C)N(C(C)(C)C)[C@@H]1C
InChIInChI=1S/C15H29NO/c1-10-9-12(13(17)14(3,4)5)16(11(10)2)15(6,7)8/h10-12H,9H2,1-8H3/t10-,11-,12+/m1/s1
InChIKeyANWHLYXWBTZTHT-UTUOFQBUSA-N
MW239.40 g/mol
LogP3.50
Rot. Bonds1

About 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 135198397) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID135198397
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESC[C@@H]1C[C@@H](C(=O)C(C)(C)C)N(C(C)(C)C)[C@@H]1C
InChIInChI=1S/C15H29NO/c1-10-9-12(13(17)14(3,4)5)16(11(10)2)15(6,7)8/h10-12H,9H2,1-8H3/t10-,11-,12+/m1/s1
InChIKeyANWHLYXWBTZTHT-UTUOFQBUSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 135198397) is 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one is C[C@@H]1C[C@@H](C(=O)C(C)(C)C)N(C(C)(C)C)[C@@H]1C.
What is the InChIKey of 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ANWHLYXWBTZTHT-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H29NO/c1-10-9-12(13(17)14(3,4)5)16(11(10)2)15(6,7)8/h10-12H,9H2,1-8H3/t10-,11-,12+/m1/s1.
What are the key properties of 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 239.40 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5R)-1-tert-butyl-4,5-dimethylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 135198397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).