[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone

C12H22N2O3 — CID 50954855

IUPAC[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCO2)C1
InChIInChI=1S/C12H22N2O3/c1-13(2)9-6-10(8-15)14(7-9)12(16)11-4-3-5-17-11/h9-11,15H,3-8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyWXHPUAZQONDTBE-VWYCJHECSA-N
MW242.32 g/mol
LogP-0.31
Rot. Bonds3

About [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone

[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 50954855) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID50954855
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCO2)C1
InChIInChI=1S/C12H22N2O3/c1-13(2)9-6-10(8-15)14(7-9)12(16)11-4-3-5-17-11/h9-11,15H,3-8H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyWXHPUAZQONDTBE-VWYCJHECSA-N
XLogP-0.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 50954855) is [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone is CN(C)[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCO2)C1.
What is the InChIKey of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is WXHPUAZQONDTBE-VWYCJHECSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-13(2)9-6-10(8-15)14(7-9)12(16)11-4-3-5-17-11/h9-11,15H,3-8H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 242.32 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 50954855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).