3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid

C12H20N2O5 — CID 138033213

IUPAC3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)N1CCCC(CC(N)=O)C1
InChIInChI=1S/C12H20N2O5/c1-12(19-2,11(17)18)10(16)14-5-3-4-8(7-14)6-9(13)15/h8H,3-7H2,1-2H3,(H2,13,15)(H,17,18)
InChIKeySBFOCQZRBMJFPJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.41
Rot. Bonds5

About 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid

3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 138033213) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID138033213
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)N1CCCC(CC(N)=O)C1
InChIInChI=1S/C12H20N2O5/c1-12(19-2,11(17)18)10(16)14-5-3-4-8(7-14)6-9(13)15/h8H,3-7H2,1-2H3,(H2,13,15)(H,17,18)
InChIKeySBFOCQZRBMJFPJ-UHFFFAOYSA-N
XLogP-0.41
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid (CID 138033213) is 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid is COC(C)(C(=O)O)C(=O)N1CCCC(CC(N)=O)C1.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is SBFOCQZRBMJFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-12(19-2,11(17)18)10(16)14-5-3-4-8(7-14)6-9(13)15/h8H,3-7H2,1-2H3,(H2,13,15)(H,17,18).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid?
3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 272.30 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 138033213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).