[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate

C14H24N2O4 — CID 58899575

IUPAC[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC1(CO)C(=O)C2CCN1CC2
InChIInChI=1S/C14H24N2O4/c1-9(2)11(15)13(19)20-8-14(7-17)12(18)10-3-5-16(14)6-4-10/h9-11,17H,3-8,15H2,1-2H3
InChIKeyHZVLCHISJIEFEN-UHFFFAOYSA-N
MW284.36 g/mol
LogP-0.46
Rot. Bonds5

About [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate

[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 58899575) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate
PubChem CID58899575
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCC1(CO)C(=O)C2CCN1CC2
InChIInChI=1S/C14H24N2O4/c1-9(2)11(15)13(19)20-8-14(7-17)12(18)10-3-5-16(14)6-4-10/h9-11,17H,3-8,15H2,1-2H3
InChIKeyHZVLCHISJIEFEN-UHFFFAOYSA-N
XLogP-0.46
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate (CID 58899575) is [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCC1(CO)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate?
The InChIKey is HZVLCHISJIEFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-9(2)11(15)13(19)20-8-14(7-17)12(18)10-3-5-16(14)6-4-10/h9-11,17H,3-8,15H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate?
[2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 284.36 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 58899575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).