2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid

C12H21N3O3 — CID 54967460

IUPAC2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)NC1CCN2CCCCC12
InChIInChI=1S/C12H21N3O3/c1-14(8-11(16)17)12(18)13-9-5-7-15-6-3-2-4-10(9)15/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyBNMDANHQMHFEBP-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.34
Rot. Bonds3

About 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid

2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid (PubChem CID 54967460) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid
PubChem CID54967460
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)NC1CCN2CCCCC12
InChIInChI=1S/C12H21N3O3/c1-14(8-11(16)17)12(18)13-9-5-7-15-6-3-2-4-10(9)15/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17)
InChIKeyBNMDANHQMHFEBP-UHFFFAOYSA-N
XLogP0.34
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid?
The IUPAC name of 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid (CID 54967460) is 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid is CN(CC(=O)O)C(=O)NC1CCN2CCCCC12.
What is the InChIKey of 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid?
The InChIKey is BNMDANHQMHFEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-14(8-11(16)17)12(18)13-9-5-7-15-6-3-2-4-10(9)15/h9-10H,2-8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid?
2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid has a molecular weight of 255.32 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl(methyl)amino]acetic acid is sourced from PubChem (CID 54967460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).