3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid

C12H21NO3 — CID 131963736

IUPAC3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC[C@@H]1CCC[C@H](C)N1C(=O)C(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-10-7-5-6-8(2)13(10)11(14)9(3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9?,10+/m0/s1
InChIKeyHESHXDQEERWQOZ-DJBFQZMMSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds3

About 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid

3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 131963736) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
PubChem CID131963736
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC[C@@H]1CCC[C@H](C)N1C(=O)C(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-10-7-5-6-8(2)13(10)11(14)9(3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9?,10+/m0/s1
InChIKeyHESHXDQEERWQOZ-DJBFQZMMSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid (CID 131963736) is 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid is CC[C@@H]1CCC[C@H](C)N1C(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is HESHXDQEERWQOZ-DJBFQZMMSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-10-7-5-6-8(2)13(10)11(14)9(3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9?,10+/m0/s1.
What are the key properties of 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid?
3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 131963736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).