(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide

C13H24N2O3 — CID 164604348

IUPAC(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
SMILESCNC(=O)[C@@H](N)[C@@H](C)OCC12CCC(CC1)OC2
InChIInChI=1S/C13H24N2O3/c1-9(11(14)12(16)15-2)17-7-13-5-3-10(4-6-13)18-8-13/h9-11H,3-8,14H2,1-2H3,(H,15,16)/t9-,10?,11+,13?/m1/s1
InChIKeyGJOYYEMDCLVIQZ-JJOYANBFSA-N
MW256.35 g/mol
LogP0.42
Rot. Bonds5

About (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide

(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide (PubChem CID 164604348) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
PubChem CID164604348
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide
SMILESCNC(=O)[C@@H](N)[C@@H](C)OCC12CCC(CC1)OC2
InChIInChI=1S/C13H24N2O3/c1-9(11(14)12(16)15-2)17-7-13-5-3-10(4-6-13)18-8-13/h9-11H,3-8,14H2,1-2H3,(H,15,16)/t9-,10?,11+,13?/m1/s1
InChIKeyGJOYYEMDCLVIQZ-JJOYANBFSA-N
XLogP0.42
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide?
The IUPAC name of (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide (CID 164604348) is (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide?
The canonical SMILES for (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide is CNC(=O)[C@@H](N)[C@@H](C)OCC12CCC(CC1)OC2.
What is the InChIKey of (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide?
The InChIKey is GJOYYEMDCLVIQZ-JJOYANBFSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(11(14)12(16)15-2)17-7-13-5-3-10(4-6-13)18-8-13/h9-11H,3-8,14H2,1-2H3,(H,15,16)/t9-,10?,11+,13?/m1/s1.
What are the key properties of (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide?
(2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide has a molecular weight of 256.35 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-methyl-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)butanamide is sourced from PubChem (CID 164604348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).