3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid

C13H20N2O4 — CID 122018148

IUPAC3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid
SMILESCOC1C2CC3CN(C(=O)NCCC(=O)O)C1C3C2
InChIInChI=1S/C13H20N2O4/c1-19-12-7-4-8-6-15(11(12)9(8)5-7)13(18)14-3-2-10(16)17/h7-9,11-12H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyVQYPUDJMCDQRDV-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.53
Rot. Bonds4

About 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid

3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid (PubChem CID 122018148) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid
PubChem CID122018148
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid
SMILESCOC1C2CC3CN(C(=O)NCCC(=O)O)C1C3C2
InChIInChI=1S/C13H20N2O4/c1-19-12-7-4-8-6-15(11(12)9(8)5-7)13(18)14-3-2-10(16)17/h7-9,11-12H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyVQYPUDJMCDQRDV-UHFFFAOYSA-N
XLogP0.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid (CID 122018148) is 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid is COC1C2CC3CN(C(=O)NCCC(=O)O)C1C3C2.
What is the InChIKey of 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid?
The InChIKey is VQYPUDJMCDQRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-19-12-7-4-8-6-15(11(12)9(8)5-7)13(18)14-3-2-10(16)17/h7-9,11-12H,2-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid?
3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).