(2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol

C12H17NO2 — CID 59616949

IUPAC(2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol
SMILESC[C@H]1[C@@H](O)[C@H](O)[C@H](C)N1c1ccccc1
InChIInChI=1S/C12H17NO2/c1-8-11(14)12(15)9(2)13(8)10-6-4-3-5-7-10/h3-9,11-12,14-15H,1-2H3/t8-,9-,11+,12+/m0/s1
InChIKeyKYERSUKVSZJJRW-GAIPPQHRSA-N
MW207.27 g/mol
LogP1.01
Rot. Bonds1

About (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol

(2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol (PubChem CID 59616949) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol
PubChem CID59616949
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol
SMILESC[C@H]1[C@@H](O)[C@H](O)[C@H](C)N1c1ccccc1
InChIInChI=1S/C12H17NO2/c1-8-11(14)12(15)9(2)13(8)10-6-4-3-5-7-10/h3-9,11-12,14-15H,1-2H3/t8-,9-,11+,12+/m0/s1
InChIKeyKYERSUKVSZJJRW-GAIPPQHRSA-N
XLogP1.01
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol (CID 59616949) is (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol is C[C@H]1[C@@H](O)[C@H](O)[C@H](C)N1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol?
The InChIKey is KYERSUKVSZJJRW-GAIPPQHRSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-11(14)12(15)9(2)13(8)10-6-4-3-5-7-10/h3-9,11-12,14-15H,1-2H3/t8-,9-,11+,12+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol?
(2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol has a molecular weight of 207.27 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol is sourced from PubChem (CID 59616949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).