3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid

C15H18N2O2 — CID 116983857

IUPAC3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid
SMILESCc1c(C(N)CC(=O)O)c2cccc3c2n1CCC3
InChIInChI=1S/C15H18N2O2/c1-9-14(12(16)8-13(18)19)11-6-2-4-10-5-3-7-17(9)15(10)11/h2,4,6,12H,3,5,7-8,16H2,1H3,(H,18,19)
InChIKeyNWBQDLURJMXEDJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.37
Rot. Bonds3

About 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid

3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid (PubChem CID 116983857) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid
PubChem CID116983857
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid
SMILESCc1c(C(N)CC(=O)O)c2cccc3c2n1CCC3
InChIInChI=1S/C15H18N2O2/c1-9-14(12(16)8-13(18)19)11-6-2-4-10-5-3-7-17(9)15(10)11/h2,4,6,12H,3,5,7-8,16H2,1H3,(H,18,19)
InChIKeyNWBQDLURJMXEDJ-UHFFFAOYSA-N
XLogP2.37
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-2-carboxylic acid
CID 117275526
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-ol
CID 116983852
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10378814
3-amino-3-(2-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)propanoic acid
CID 112546054
2-propan-2-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene-3-carboxylic acid
CID 84625862
4-amino-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 2786883
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)acetonitrile
CID 116983839
3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
CID 84796972
3-amino-3-(2-piperidin-1-ylphenyl)propanoic acid
CID 117374279
N-butan-2-yl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54676416

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid?
The IUPAC name of 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid (CID 116983857) is 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid is Cc1c(C(N)CC(=O)O)c2cccc3c2n1CCC3.
What is the InChIKey of 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid?
The InChIKey is NWBQDLURJMXEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-9-14(12(16)8-13(18)19)11-6-2-4-10-5-3-7-17(9)15(10)11/h2,4,6,12H,3,5,7-8,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid?
3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanoic acid is sourced from PubChem (CID 116983857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).