3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)

C15H25F6N3O6 — CID 87723782

IUPAC3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(N)C(C)C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H23N3O2.2C2HF3O2/c1-9(10(2)12)11(15)13-3-4-14-5-7-16-8-6-14;2*3-2(4,5)1(6)7/h9-10H,3-8,12H2,1-2H3,(H,13,15);2*(H,6,7)
InChIKeyQKRAYNMLOZVFKM-UHFFFAOYSA-N
MW457.37 g/mol
LogP0.68
Rot. Bonds5

About 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)

3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87723782) has the molecular formula C15H25F6N3O6 and a molecular weight of 457.37 g/mol. Its IUPAC name is 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87723782
Molecular FormulaC15H25F6N3O6
Molecular Weight457.37 g/mol
Exact Mass457.16
IUPAC Name3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(N)C(C)C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H23N3O2.2C2HF3O2/c1-9(10(2)12)11(15)13-3-4-14-5-7-16-8-6-14;2*3-2(4,5)1(6)7/h9-10H,3-8,12H2,1-2H3,(H,13,15);2*(H,6,7)
InChIKeyQKRAYNMLOZVFKM-UHFFFAOYSA-N
XLogP0.68
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid) (CID 87723782) is 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid) is CC(N)C(C)C(=O)NCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QKRAYNMLOZVFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2.2C2HF3O2/c1-9(10(2)12)11(15)13-3-4-14-5-7-16-8-6-14;2*3-2(4,5)1(6)7/h9-10H,3-8,12H2,1-2H3,(H,13,15);2*(H,6,7).
What are the key properties of 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid)?
3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 457.37 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-(2-morpholin-4-ylethyl)butanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87723782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).