2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid

C13H24N2O2 — CID 81198905

IUPAC2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
SMILESCC(CN1CCC2C(CCCN2C)C1)C(=O)O
InChIInChI=1S/C13H24N2O2/c1-10(13(16)17)8-15-7-5-12-11(9-15)4-3-6-14(12)2/h10-12H,3-9H2,1-2H3,(H,16,17)
InChIKeyWBUSIVHZDKQYTN-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.12
Rot. Bonds3

About 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid

2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid (PubChem CID 81198905) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
PubChem CID81198905
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
SMILESCC(CN1CCC2C(CCCN2C)C1)C(=O)O
InChIInChI=1S/C13H24N2O2/c1-10(13(16)17)8-15-7-5-12-11(9-15)4-3-6-14(12)2/h10-12H,3-9H2,1-2H3,(H,16,17)
InChIKeyWBUSIVHZDKQYTN-UHFFFAOYSA-N
XLogP1.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid (CID 81198905) is 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid is CC(CN1CCC2C(CCCN2C)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid?
The InChIKey is WBUSIVHZDKQYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-10(13(16)17)8-15-7-5-12-11(9-15)4-3-6-14(12)2/h10-12H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid?
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid is sourced from PubChem (CID 81198905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).