methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate

C12H14N2O3 — CID 133180331

IUPACmethyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(CN)C2)cc1
InChIInChI=1S/C12H14N2O3/c1-16-12(15)9-4-2-8(3-5-9)11-6-10(7-13)17-14-11/h2-5,10H,6-7,13H2,1H3
InChIKeyIQGJMEMYUYFVHE-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.92
Rot. Bonds3

About methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate

methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate (PubChem CID 133180331) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
PubChem CID133180331
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(CN)C2)cc1
InChIInChI=1S/C12H14N2O3/c1-16-12(15)9-4-2-8(3-5-9)11-6-10(7-13)17-14-11/h2-5,10H,6-7,13H2,1H3
InChIKeyIQGJMEMYUYFVHE-UHFFFAOYSA-N
XLogP0.92
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(5S)-5-pentyl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 7319745
[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348408
[3-(4-pyridin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 18698754
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 102555158
[3-(4-heptoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-decoxybenzoate
CID 25231962
[3-(6-methyl-3-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 104823799
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzohydrazide
CID 4244847
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
CID 1256400
ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate
CID 42790505

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate (CID 133180331) is methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(CN)C2)cc1.
What is the InChIKey of methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The InChIKey is IQGJMEMYUYFVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-16-12(15)9-4-2-8(3-5-9)11-6-10(7-13)17-14-11/h2-5,10H,6-7,13H2,1H3.
What are the key properties of methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate has a molecular weight of 234.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 133180331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).