(3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one

C7H13NO3 — CID 101355682

IUPAC(3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
SMILESC[C@@H]1CN(O)C(=O)[C@@H]1CCO
InChIInChI=1S/C7H13NO3/c1-5-4-8(11)7(10)6(5)2-3-9/h5-6,9,11H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyVDEIVRZVDOATIU-PHDIDXHHSA-N
MW159.18 g/mol
LogP-0.15
Rot. Bonds2

About (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one

(3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one (PubChem CID 101355682) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
PubChem CID101355682
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
SMILESC[C@@H]1CN(O)C(=O)[C@@H]1CCO
InChIInChI=1S/C7H13NO3/c1-5-4-8(11)7(10)6(5)2-3-9/h5-6,9,11H,2-4H2,1H3/t5-,6-/m1/s1
InChIKeyVDEIVRZVDOATIU-PHDIDXHHSA-N
XLogP-0.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-amino-1-hydroxy-4-methylpyrrolidin-2-one
CID 92980363
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
CID 130036338
(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778
3,5-bis(2-hydroxyethyl)-1-methylpiperidin-4-ol
CID 129236515
1-hydroxy-3,4-dimethylimidazolidin-2-one
CID 154468014
(5S)-5-(2-hydroxyethyl)-1-methylpyrrolidin-2-one
CID 130735003
1-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
CID 63100627
(4R)-1-(2-hydroxyethyl)-4-methylpyrrolidin-2-one
CID 170372384
3-(2-hydroxyethyl)-1-methylpiperazin-2-one;dihydrochloride
CID 154852977
3-(2-hydroxyethyl)-2,6-dioxopiperidine-4-carboxylic acid
CID 82397360
1-(4-bromophenyl)-3-(2-hydroxyethyl)-6-methyl-1,4-diazepan-2-one
CID 84608069

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one (CID 101355682) is (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one is C[C@@H]1CN(O)C(=O)[C@@H]1CCO.
What is the InChIKey of (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one?
The InChIKey is VDEIVRZVDOATIU-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5-4-8(11)7(10)6(5)2-3-9/h5-6,9,11H,2-4H2,1H3/t5-,6-/m1/s1.
What are the key properties of (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one?
(3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one has a molecular weight of 159.18 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-hydroxy-3-(2-hydroxyethyl)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 101355682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).