methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate

C13H16N2O3 — CID 166087672

IUPACmethyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NC23COC(C2)C3)c1
InChIInChI=1S/C13H16N2O3/c1-17-12(16)8-2-3-10(14)11(4-8)15-13-5-9(6-13)18-7-13/h2-4,9,15H,5-7,14H2,1H3
InChIKeyNWXUVKRZCYKYDB-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.40
Rot. Bonds3

About methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate

methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate (PubChem CID 166087672) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate
PubChem CID166087672
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NC23COC(C2)C3)c1
InChIInChI=1S/C13H16N2O3/c1-17-12(16)8-2-3-10(14)11(4-8)15-13-5-9(6-13)18-7-13/h2-4,9,15H,5-7,14H2,1H3
InChIKeyNWXUVKRZCYKYDB-UHFFFAOYSA-N
XLogP1.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate
CID 170645967
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate
CID 166088650
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
methyl 4-amino-3-(piperidin-1-ylamino)benzoate
CID 83023232
methyl 4-amino-3-(1-methoxybutan-2-ylamino)benzoate
CID 82795645
methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate
CID 166089472
methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 163242176
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
CID 82775744
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate?
The IUPAC name of methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate (CID 166087672) is methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate is COC(=O)c1ccc(N)c(NC23COC(C2)C3)c1.
What is the InChIKey of methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate?
The InChIKey is NWXUVKRZCYKYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-17-12(16)8-2-3-10(14)11(4-8)15-13-5-9(6-13)18-7-13/h2-4,9,15H,5-7,14H2,1H3.
What are the key properties of methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate?
methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate has a molecular weight of 248.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-oxabicyclo[2.1.1]hexan-4-ylamino)benzoate is sourced from PubChem (CID 166087672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).