5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C13H17N3O3 — CID 154467323

IUPAC5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(N)ccc1N1CC2CC1CN2C(=O)O
InChIInChI=1S/C13H17N3O3/c1-19-12-4-8(14)2-3-11(12)15-6-10-5-9(15)7-16(10)13(17)18/h2-4,9-10H,5-7,14H2,1H3,(H,17,18)
InChIKeyKGONZKJBVJQLEB-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.22
Rot. Bonds2

About 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 154467323) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID154467323
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(N)ccc1N1CC2CC1CN2C(=O)O
InChIInChI=1S/C13H17N3O3/c1-19-12-4-8(14)2-3-11(12)15-6-10-5-9(15)7-16(10)13(17)18/h2-4,9-10H,5-7,14H2,1H3,(H,17,18)
InChIKeyKGONZKJBVJQLEB-UHFFFAOYSA-N
XLogP1.22
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652673
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
CID 58387717
4-(3,5-dimethylpiperidin-1-yl)-3-methoxyaniline
CID 91679308
(1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 155172861
(1S,4S)-5-(4-acetylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66877927
4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yloxyaniline
CID 163897164
(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-ol
CID 67215346
(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 69082020
(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 150104051
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69289106
4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 96693290

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 154467323) is 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is COc1cc(N)ccc1N1CC2CC1CN2C(=O)O.
What is the InChIKey of 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KGONZKJBVJQLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-12-4-8(14)2-3-11(12)15-6-10-5-9(15)7-16(10)13(17)18/h2-4,9-10H,5-7,14H2,1H3,(H,17,18).
What are the key properties of 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 154467323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).