1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one

C12H23NO2 — CID 165439552

IUPAC1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(C)(C)O)C1
InChIInChI=1S/C12H23NO2/c1-4-6-11(14)13-8-5-7-10(9-13)12(2,3)15/h10,15H,4-9H2,1-3H3
InChIKeyJURSYZYWCUOJOQ-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.80
Rot. Bonds3

About 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one

1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 165439552) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one
PubChem CID165439552
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(C(C)(C)O)C1
InChIInChI=1S/C12H23NO2/c1-4-6-11(14)13-8-5-7-10(9-13)12(2,3)15/h10,15H,4-9H2,1-3H3
InChIKeyJURSYZYWCUOJOQ-UHFFFAOYSA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-tert-butylpiperidin-1-yl)propan-1-one
CID 59751403
N-(2-amino-2-methylpropyl)-1-butanoylpiperidine-3-carboxamide
CID 119629275
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
2-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methylpentanoic acid
CID 119192417
1-(3-sulfanylpyrrolidin-1-yl)butan-1-one
CID 165402079
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 165439664
1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107224759
1-[(3S)-3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 172646211
1-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 129496940
1-[3-[3-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119492016

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one (CID 165439552) is 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(C(C)(C)O)C1.
What is the InChIKey of 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is JURSYZYWCUOJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-6-11(14)13-8-5-7-10(9-13)12(2,3)15/h10,15H,4-9H2,1-3H3.
What are the key properties of 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one?
1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 165439552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).