1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one

C12H23NO3 — CID 143524603

IUPAC1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@H](O)[C@H](O)C(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-8(2)5-10(15)13-6-9(14)11(16)12(3,4)7-13/h8-9,11,14,16H,5-7H2,1-4H3/t9-,11-/m0/s1
InChIKeyZWDUDOROOGOBEU-ONGXEEELSA-N
MW229.32 g/mol
LogP0.62
Rot. Bonds2

About 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one

1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 143524603) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
PubChem CID143524603
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@H](O)[C@H](O)C(C)(C)C1
InChIInChI=1S/C12H23NO3/c1-8(2)5-10(15)13-6-9(14)11(16)12(3,4)7-13/h8-9,11,14,16H,5-7H2,1-4H3/t9-,11-/m0/s1
InChIKeyZWDUDOROOGOBEU-ONGXEEELSA-N
XLogP0.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 130871006
1-(3,3-dimethylpiperidin-1-yl)-3-methylbutan-1-one
CID 58688971
3-methyl-1-(3-methylbutanoyl)azetidine-3-carbonitrile
CID 130917722
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-5-methylhexan-1-one
CID 115276540
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylbutan-1-one
CID 110867840
1-[3-(dimethylamino)azetidin-1-yl]-3-methylbutan-1-one
CID 134459250
1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylbutan-1-one
CID 59272651
1-(3,3-dimethylpiperazin-1-yl)-3-methylbutan-1-one
CID 79001578
1-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-3-methylbutan-1-one
CID 90537325
1-(3-methylbutanoyl)azetidine-3-carbonitrile
CID 118034293
(3R)-3-(1-methylcyclobutyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one
CID 167523401
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one (CID 143524603) is 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1C[C@H](O)[C@H](O)C(C)(C)C1.
What is the InChIKey of 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is ZWDUDOROOGOBEU-ONGXEEELSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(2)5-10(15)13-6-9(14)11(16)12(3,4)7-13/h8-9,11,14,16H,5-7H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one?
1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 229.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-4,5-dihydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 143524603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).