3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one

C12H23NO2 — CID 14241785

IUPAC3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one
SMILESCC(C(=O)N1CCCC1)C(O)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(10(14)12(2,3)4)11(15)13-7-5-6-8-13/h9-10,14H,5-8H2,1-4H3
InChIKeyIJGIXPBHVULCDX-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.65
Rot. Bonds2

About 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one

3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 14241785) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one
PubChem CID14241785
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one
SMILESCC(C(=O)N1CCCC1)C(O)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(10(14)12(2,3)4)11(15)13-7-5-6-8-13/h9-10,14H,5-8H2,1-4H3
InChIKeyIJGIXPBHVULCDX-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

1-[3-(Hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 86815516
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylpentan-1-one
CID 138583474
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylpentan-1-one
CID 138583475
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-2-methylpentan-1-one
CID 138583479
(3S)-3-hydroxy-N,N,4,4-tetramethylpentanamide
CID 13197451
(2R,3S)-3-hydroxy-N-[(2S,3S)-3-hydroxybutan-2-yl]-N,2-dimethylpentanamide
CID 134874963
(2S,3R)-N,N-diethyl-3-hydroxy-2,4-dimethylpentanamide
CID 135055120
(2S,3S)-N,N-diethyl-3-hydroxy-2,4-dimethylpentanamide
CID 135055401
(3R)-3-hydroxy-1-pyrrolidin-1-ylhexan-1-one
CID 138972601
(3S)-3-hydroxy-4-methyl-N,N-di(propan-2-yl)pentanamide
CID 162405134
2-Fluoro-3-hydroxy-4,4-dimethyl-1-(pyrrolidin-1-yl)pentan-1-one
CID 13541850
2-Fluoro-3-hydroxy-1-(pyrrolidin-1-yl)pentan-1-one
CID 13541851

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one (CID 14241785) is 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one is CC(C(=O)N1CCCC1)C(O)C(C)(C)C.
What is the InChIKey of 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one?
The InChIKey is IJGIXPBHVULCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(10(14)12(2,3)4)11(15)13-7-5-6-8-13/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one?
3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4,4-trimethyl-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 14241785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).