(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one

C14H19NO2 — CID 135011404

IUPAC(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1ccccc1)[C@H](O)C(=O)N1CCCC1
InChIInChI=1S/C14H19NO2/c1-11(12-7-3-2-4-8-12)13(16)14(17)15-9-5-6-10-15/h2-4,7-8,11,13,16H,5-6,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyNASWQIVXHRDMBV-YPMHNXCESA-N
MW233.31 g/mol
LogP1.77
Rot. Bonds3

About (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one

(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 135011404) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID135011404
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@H](c1ccccc1)[C@H](O)C(=O)N1CCCC1
InChIInChI=1S/C14H19NO2/c1-11(12-7-3-2-4-8-12)13(16)14(17)15-9-5-6-10-15/h2-4,7-8,11,13,16H,5-6,9-10H2,1H3/t11-,13+/m1/s1
InChIKeyNASWQIVXHRDMBV-YPMHNXCESA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one (CID 135011404) is (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one is C[C@H](c1ccccc1)[C@H](O)C(=O)N1CCCC1.
What is the InChIKey of (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is NASWQIVXHRDMBV-YPMHNXCESA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(12-7-3-2-4-8-12)13(16)14(17)15-9-5-6-10-15/h2-4,7-8,11,13,16H,5-6,9-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
(2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-phenyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 135011404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).