(5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one

C17H30N2O5 — CID 155796944

IUPAC(5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1CO.CN1C(=O)CC[C@H]1CO[C@H]1CCCCO1
InChIInChI=1S/C11H19NO3.C6H11NO2/c1-12-9(5-6-10(12)13)8-15-11-4-2-3-7-14-11;1-7-5(4-8)2-3-6(7)9/h9,11H,2-8H2,1H3;5,8H,2-4H2,1H3/t9-,11-;5-/m00/s1
InChIKeyFRUJOHACZGMPJK-WUBPXEPMSA-N
MW342.44 g/mol
LogP0.75
Rot. Bonds4

About (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one

(5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 155796944) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one
PubChem CID155796944
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name(5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1CO.CN1C(=O)CC[C@H]1CO[C@H]1CCCCO1
InChIInChI=1S/C11H19NO3.C6H11NO2/c1-12-9(5-6-10(12)13)8-15-11-4-2-3-7-14-11;1-7-5(4-8)2-3-6(7)9/h9,11H,2-8H2,1H3;5,8H,2-4H2,1H3/t9-,11-;5-/m00/s1
InChIKeyFRUJOHACZGMPJK-WUBPXEPMSA-N
XLogP0.75
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,5S)-1-benzyl-5-(oxan-2-yloxymethyl)pyrrolidin-2-yl]methanol
CID 10733394
[1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-yl]methanol
CID 62013774
1-[4-(oxan-2-yloxy)butyl]pyrrolidin-2-one
CID 10977596
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-[[(2R)-1-[2-[(2R)-oxan-2-yl]oxyethyl]-5-oxopyrrolidin-2-yl]methylamino]isoindole-1,3-dione
CID 139606221
(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 66670631
(2S)-2-[[(2R)-oxiran-2-yl]methoxy]oxane
CID 92982921
3-fluoro-4-methoxy-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylic acid
CID 90157832
2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
CID 11748930
(4S)-4-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
CID 44604239
3,3-dimethyl-1-[3-[(2R)-oxan-2-yl]oxypropyl]pyrrolidine-2,5-dione
CID 100761405
2-(oxan-2-yloxymethyl)-2H-furan-5-one
CID 14432035

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one (CID 155796944) is (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one is CN1C(=O)CC[C@H]1CO.CN1C(=O)CC[C@H]1CO[C@H]1CCCCO1.
What is the InChIKey of (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is FRUJOHACZGMPJK-WUBPXEPMSA-N. The full InChI is InChI=1S/C11H19NO3.C6H11NO2/c1-12-9(5-6-10(12)13)8-15-11-4-2-3-7-14-11;1-7-5(4-8)2-3-6(7)9/h9,11H,2-8H2,1H3;5,8H,2-4H2,1H3/t9-,11-;5-/m00/s1.
What are the key properties of (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one?
(5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 342.44 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-one;(5S)-1-methyl-5-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 155796944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).