1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one

C16H23NO2 — CID 121446477

IUPAC1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C[C@H](O)C[C@H]1c1ccccc1
InChIInChI=1S/C16H23NO2/c1-4-16(2,3)15(19)17-11-13(18)10-14(17)12-8-6-5-7-9-12/h5-9,13-14,18H,4,10-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyXEQWFRKZGYCZAP-KGLIPLIRSA-N
MW261.37 g/mol
LogP2.76
Rot. Bonds3

About 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one

1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 121446477) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID121446477
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C[C@H](O)C[C@H]1c1ccccc1
InChIInChI=1S/C16H23NO2/c1-4-16(2,3)15(19)17-11-13(18)10-14(17)12-8-6-5-7-9-12/h5-9,13-14,18H,4,10-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyXEQWFRKZGYCZAP-KGLIPLIRSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one (CID 121446477) is 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1C[C@H](O)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is XEQWFRKZGYCZAP-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-16(2,3)15(19)17-11-13(18)10-14(17)12-8-6-5-7-9-12/h5-9,13-14,18H,4,10-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one?
1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 261.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 121446477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).