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

C13H25NO2 — CID 14753147

IUPAC(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one
SMILESCC[C@@H](C)C[C@@H](C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C13H25NO2/c1-4-10(2)8-11(3)13(16)14-7-5-6-12(14)9-15/h10-12,15H,4-9H2,1-3H3/t10-,11-,12+/m1/s1
InChIKeyKZQOJKLADWIXLG-UTUOFQBUSA-N
MW227.35 g/mol
LogP2.04
Rot. Bonds5

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

(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one (PubChem CID 14753147) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one.

Molecular Properties

Compound Name(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one
PubChem CID14753147
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one
SMILESCC[C@@H](C)C[C@@H](C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C13H25NO2/c1-4-10(2)8-11(3)13(16)14-7-5-6-12(14)9-15/h10-12,15H,4-9H2,1-3H3/t10-,11-,12+/m1/s1
InChIKeyKZQOJKLADWIXLG-UTUOFQBUSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

US10214537, Example 142
CID 132220325
Scalusamide C
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(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
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1-[4-Hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylhexan-1-one
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(2S)-1-[2,2-bis(hydroxymethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
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[(2R)-1-{[trans-4-(trifluoromethyl)cyclohexyl]carbonyl}pyrrolidin-2-yl]methanol
CID 66960649
[(2S)-1-{[trans-4-(trifluoromethyl)cyclohexyl]carbonyl}pyrrolidin-2-yl]methanol
CID 66962034
1-[(2S,3R,4S)-4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
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(3S,5S)-1-ethyl-3-fluoro-5-(hydroxymethyl)-3-methylpyrrolidin-2-one
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1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 66261109

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one?
The IUPAC name of (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one (CID 14753147) is (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one.
What is the SMILES notation for (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one?
The canonical SMILES for (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one is CC[C@@H](C)C[C@@H](C)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one?
The InChIKey is KZQOJKLADWIXLG-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-10(2)8-11(3)13(16)14-7-5-6-12(14)9-15/h10-12,15H,4-9H2,1-3H3/t10-,11-,12+/m1/s1.
What are the key properties of (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one?
(2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,4-dimethylhexan-1-one is sourced from PubChem (CID 14753147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).