(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one

C7H13NO2 — CID 129405542

IUPAC(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one
SMILESC[C@H]1[C@@H](CO)NC(=O)[C@@H]1C
InChIInChI=1S/C7H13NO2/c1-4-5(2)7(10)8-6(4)3-9/h4-6,9H,3H2,1-2H3,(H,8,10)/t4-,5-,6-/m1/s1
InChIKeyXZYAFCNNSYIEHZ-HSUXUTPPSA-N
MW143.19 g/mol
LogP-0.25
Rot. Bonds1

About (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one

(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one (PubChem CID 129405542) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one
PubChem CID129405542
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one
SMILESC[C@H]1[C@@H](CO)NC(=O)[C@@H]1C
InChIInChI=1S/C7H13NO2/c1-4-5(2)7(10)8-6(4)3-9/h4-6,9H,3H2,1-2H3,(H,8,10)/t4-,5-,6-/m1/s1
InChIKeyXZYAFCNNSYIEHZ-HSUXUTPPSA-N
XLogP-0.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one?
The IUPAC name of (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one (CID 129405542) is (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one?
The canonical SMILES for (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one is C[C@H]1[C@@H](CO)NC(=O)[C@@H]1C.
What is the InChIKey of (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one?
The InChIKey is XZYAFCNNSYIEHZ-HSUXUTPPSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-5(2)7(10)8-6(4)3-9/h4-6,9H,3H2,1-2H3,(H,8,10)/t4-,5-,6-/m1/s1.
What are the key properties of (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one?
(3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one has a molecular weight of 143.19 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-(hydroxymethyl)-3,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 129405542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).