methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate

C14H16N2O5 — CID 82371702

IUPACmethyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2ccc3c(c2)OCCO3)=NO1
InChIInChI=1S/C14H16N2O5/c1-18-13(17)14(8-15)7-10(16-21-14)9-2-3-11-12(6-9)20-5-4-19-11/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyOMEYMLQQIALDNN-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.45
Rot. Bonds3

About methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate

methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 82371702) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate
PubChem CID82371702
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2ccc3c(c2)OCCO3)=NO1
InChIInChI=1S/C14H16N2O5/c1-18-13(17)14(8-15)7-10(16-21-14)9-2-3-11-12(6-9)20-5-4-19-11/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyOMEYMLQQIALDNN-UHFFFAOYSA-N
XLogP0.45
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate
CID 82371729
methyl 5-(aminomethyl)-3-(2-methoxy-4,5-dimethylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371806
2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-methylphenyl)-4H-1,2-oxazol-5-yl]acetic acid
CID 78525619
5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 82371781
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,7-dioxa-2-azaspiro[4.4]non-2-ene
CID 11499898
5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 82371705
ethyl 5-ethyl-3-naphthalen-2-yl-4H-1,2-oxazole-5-carboxylate
CID 68830519
(5R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(2,6-dimethylphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 51971757
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyloxirane-2-carboxylate
CID 66438053
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
CID 172650776
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828367
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate (CID 82371702) is methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(CN)CC(c2ccc3c(c2)OCCO3)=NO1.
What is the InChIKey of methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is OMEYMLQQIALDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-18-13(17)14(8-15)7-10(16-21-14)9-2-3-11-12(6-9)20-5-4-19-11/h2-3,6H,4-5,7-8,15H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate?
methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 82371702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).