3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid

C10H17NO4 — CID 130943626

IUPAC3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1C[C@@H](C)C[C@@H](O)C1
InChIInChI=1S/C10H17NO4/c1-6-3-8(12)5-11(4-6)9(13)7(2)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15)/t6-,7?,8+/m0/s1
InChIKeyXSXOPNPPKSZDRK-YPVSKDHRSA-N
MW215.25 g/mol
LogP-0.06
Rot. Bonds2

About 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid

3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 130943626) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
PubChem CID130943626
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1C[C@@H](C)C[C@@H](O)C1
InChIInChI=1S/C10H17NO4/c1-6-3-8(12)5-11(4-6)9(13)7(2)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15)/t6-,7?,8+/m0/s1
InChIKeyXSXOPNPPKSZDRK-YPVSKDHRSA-N
XLogP-0.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-5-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 130871830
2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
CID 130802714
2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 114898189
(3R,5S)-3-hydroxy-5-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 130900909
3-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-oxopropanoic acid
CID 130964309
2-methyl-3-(4-methylazepan-1-yl)-3-oxopropanoic acid
CID 114898450
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8000847
1,2-bis(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 134062663
1-(3,5-dimethylpiperidin-1-yl)-2,2-difluoroethanone
CID 103600565
3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114899063
3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-3-oxopropanoic acid
CID 114898469
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpentan-1-one
CID 26832725

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid (CID 130943626) is 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1C[C@@H](C)C[C@@H](O)C1.
What is the InChIKey of 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is XSXOPNPPKSZDRK-YPVSKDHRSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6-3-8(12)5-11(4-6)9(13)7(2)10(14)15/h6-8,12H,3-5H2,1-2H3,(H,14,15)/t6-,7?,8+/m0/s1.
What are the key properties of 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid?
3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 215.25 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 130943626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).