(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one

C12H23NO2 — CID 12619529

IUPAC(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one
SMILESCC(C)C[C@@H](C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H23NO2/c1-9(2)7-10(3)12(15)13-6-4-5-11(13)8-14/h9-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyXRGNLKFINOSEIJ-MNOVXSKESA-N
MW213.32 g/mol
LogP1.65
Rot. Bonds4

About (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one

(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one (PubChem CID 12619529) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one
PubChem CID12619529
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one
SMILESCC(C)C[C@@H](C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C12H23NO2/c1-9(2)7-10(3)12(15)13-6-4-5-11(13)8-14/h9-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyXRGNLKFINOSEIJ-MNOVXSKESA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one (CID 12619529) is (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one is CC(C)C[C@@H](C)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one?
The InChIKey is XRGNLKFINOSEIJ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)7-10(3)12(15)13-6-4-5-11(13)8-14/h9-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one?
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-one is sourced from PubChem (CID 12619529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).