(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone

C13H17NO3 — CID 10900597

IUPAC(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@H](O)c1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C13H17NO3/c15-9-11-7-4-8-14(11)13(17)12(16)10-5-2-1-3-6-10/h1-3,5-6,11-12,15-16H,4,7-9H2/t11-,12+/m0/s1
InChIKeyXQICUDKBJNDWLK-NWDGAFQWSA-N
MW235.28 g/mol
LogP0.70
Rot. Bonds3

About (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 10900597) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
PubChem CID10900597
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@H](O)c1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C13H17NO3/c15-9-11-7-4-8-14(11)13(17)12(16)10-5-2-1-3-6-10/h1-3,5-6,11-12,15-16H,4,7-9H2/t11-,12+/m0/s1
InChIKeyXQICUDKBJNDWLK-NWDGAFQWSA-N
XLogP0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone (CID 10900597) is (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone is O=C([C@H](O)c1ccccc1)N1CCC[C@H]1CO.
What is the InChIKey of (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is XQICUDKBJNDWLK-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO3/c15-9-11-7-4-8-14(11)13(17)12(16)10-5-2-1-3-6-10/h1-3,5-6,11-12,15-16H,4,7-9H2/t11-,12+/m0/s1.
What are the key properties of (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 235.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 10900597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).