1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one

C12H23NO2 — CID 178049769

IUPAC1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one
SMILESCC(CC(C)(C)C)C(=O)N1CCC(O)C1
InChIInChI=1S/C12H23NO2/c1-9(7-12(2,3)4)11(15)13-6-5-10(14)8-13/h9-10,14H,5-8H2,1-4H3
InChIKeyFMSPNCODWFSOOO-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.65
Rot. Bonds2

About 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one

1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one (PubChem CID 178049769) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one
PubChem CID178049769
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one
SMILESCC(CC(C)(C)C)C(=O)N1CCC(O)C1
InChIInChI=1S/C12H23NO2/c1-9(7-12(2,3)4)11(15)13-6-5-10(14)8-13/h9-10,14H,5-8H2,1-4H3
InChIKeyFMSPNCODWFSOOO-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

US10214537, Example 142
CID 132220325
1-[3-(Hydroxymethyl)-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 86815516
1-(2-Hydroxybutyl)-3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione
CID 121515499
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-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
CID 138583476
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-2-methylpentan-1-one
CID 138583479
2-butyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 138583480
2-Butyl-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)hexan-1-one
CID 138583484
2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 146509933
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylbutan-1-one
CID 146509960
2-Ethyl-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)hexan-1-one
CID 146509965

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one (CID 178049769) is 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one is CC(CC(C)(C)C)C(=O)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one?
The InChIKey is FMSPNCODWFSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(7-12(2,3)4)11(15)13-6-5-10(14)8-13/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one?
1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-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 1-(3-hydroxypyrrolidin-1-yl)-2,4,4-trimethylpentan-1-one is sourced from PubChem (CID 178049769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).