3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid

C15H20N2O3 — CID 170872566

IUPAC3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C15H20N2O3/c16-12(8-13(18)19)11-7-9-3-1-5-17-6-2-4-10(14(9)17)15(11)20/h7,12,20H,1-6,8,16H2,(H,18,19)
InChIKeyLKWAEYZWGGRDTD-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.57
Rot. Bonds3

About 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid

3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid (PubChem CID 170872566) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
PubChem CID170872566
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc2c3c(c1O)CCCN3CCC2
InChIInChI=1S/C15H20N2O3/c16-12(8-13(18)19)11-7-9-3-1-5-17-6-2-4-10(14(9)17)15(11)20/h7,12,20H,1-6,8,16H2,(H,18,19)
InChIKeyLKWAEYZWGGRDTD-UHFFFAOYSA-N
XLogP1.57
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carboxylate
CID 170871983
3-amino-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117319388
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
1-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-2,2-dimethylpropan-1-one
CID 169026628
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)acetonitrile
CID 84792249
3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-7-carbonyl)naphthalene-2-carboxylic acid
CID 139562427
7-[(6-nitroso-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
CID 146539373
7-[[2-hydroxy-3-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]propyl]iminomethyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol
CID 136677874
3-amino-3-(2-piperidin-1-ylphenyl)propanoic acid
CID 117374279
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 85057067

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid?
The IUPAC name of 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid (CID 170872566) is 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid is NC(CC(=O)O)c1cc2c3c(c1O)CCCN3CCC2.
What is the InChIKey of 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid?
The InChIKey is LKWAEYZWGGRDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-12(8-13(18)19)11-7-9-3-1-5-17-6-2-4-10(14(9)17)15(11)20/h7,12,20H,1-6,8,16H2,(H,18,19).
What are the key properties of 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid?
3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)propanoic acid is sourced from PubChem (CID 170872566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).