3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid

C12H19N3O4 — CID 81070191

IUPAC3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CCOC(C#N)C1)CC(=O)O
InChIInChI=1S/C12H19N3O4/c1-2-9(5-11(16)17)7-14-12(18)15-3-4-19-10(6-13)8-15/h9-10H,2-5,7-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyXXOQECXPUOYNAC-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.42
Rot. Bonds5

About 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid

3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid (PubChem CID 81070191) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid
PubChem CID81070191
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CCOC(C#N)C1)CC(=O)O
InChIInChI=1S/C12H19N3O4/c1-2-9(5-11(16)17)7-14-12(18)15-3-4-19-10(6-13)8-15/h9-10H,2-5,7-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyXXOQECXPUOYNAC-UHFFFAOYSA-N
XLogP0.42
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid (CID 81070191) is 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid is CCC(CNC(=O)N1CCOC(C#N)C1)CC(=O)O.
What is the InChIKey of 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is XXOQECXPUOYNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-9(5-11(16)17)7-14-12(18)15-3-4-19-10(6-13)8-15/h9-10H,2-5,7-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid?
3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 269.30 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 3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81070191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).