methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate

C13H16N2O4 — CID 82371731

IUPACmethyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2ccccc2OC)=NO1
InChIInChI=1S/C13H16N2O4/c1-17-11-6-4-3-5-9(11)10-7-13(8-14,19-15-10)12(16)18-2/h3-6H,7-8,14H2,1-2H3
InChIKeyYXGKWGKNLBHJPZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.69
Rot. Bonds4

About methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate

methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 82371731) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID82371731
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2ccccc2OC)=NO1
InChIInChI=1S/C13H16N2O4/c1-17-11-6-4-3-5-9(11)10-7-13(8-14,19-15-10)12(16)18-2/h3-6H,7-8,14H2,1-2H3
InChIKeyYXGKWGKNLBHJPZ-UHFFFAOYSA-N
XLogP0.69
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(aminomethyl)-3-(2-ethoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371733
methyl 5-(aminomethyl)-3-(2-methoxy-4,5-dimethylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371806
5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 82371705
methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371789
(5S)-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 7263720
methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate
CID 25170460
methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate
CID 82371729
(5R)-3-(2-methoxyphenyl)-5-methyl-N-propyl-4H-1,2-oxazole-5-carboxamide
CID 97465817
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
(5R)-3-(2-methoxyphenyl)-5-methyl-N-prop-2-enyl-4H-1,2-oxazole-5-carboxamide
CID 97465838
(5R)-N-cyclopropyl-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 97465820
methyl 5-(aminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2-oxazole-5-carboxylate
CID 82371702

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate (CID 82371731) is methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(CN)CC(c2ccccc2OC)=NO1.
What is the InChIKey of methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is YXGKWGKNLBHJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-17-11-6-4-3-5-9(11)10-7-13(8-14,19-15-10)12(16)18-2/h3-6H,7-8,14H2,1-2H3.
What are the key properties of methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate?
methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 82371731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).