3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C13H14N2O3 — CID 102689126

IUPAC3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1N
InChIInChI=1S/C13H14N2O3/c1-7-2-3-8(6-9(7)14)15-12(16)10-4-5-11(18-10)13(15)17/h2-3,6,10-11H,4-5,14H2,1H3
InChIKeyPBIUZBNMFMSTTD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.00
Rot. Bonds1

About 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689126) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689126
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1N
InChIInChI=1S/C13H14N2O3/c1-7-2-3-8(6-9(7)14)15-12(16)10-4-5-11(18-10)13(15)17/h2-3,6,10-11H,4-5,14H2,1H3
InChIKeyPBIUZBNMFMSTTD-UHFFFAOYSA-N
XLogP1.00
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione 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

3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689122
3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689123
2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66392486
1-(3-amino-4-methylphenyl)azepane-2,7-dione
CID 43446686
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylaniline
CID 94894664
1-(3-amino-4-methylphenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62931387
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 102689237
3-(2,3-dihydro-1H-indol-5-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690195
1-(3-amino-4-methylphenyl)-3,5-dimethylpyrrolidin-2-one
CID 56983848
3-[4-ethoxy-3-(hydroxymethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690097
1-(3-amino-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 55130361
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690064

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689126) is 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is Cc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1N.
What is the InChIKey of 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is PBIUZBNMFMSTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-2-3-8(6-9(7)14)15-12(16)10-4-5-11(18-10)13(15)17/h2-3,6,10-11H,4-5,14H2,1H3.
What are the key properties of 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 246.27 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).