ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate

C14H17ClN2O3 — CID 163398510

IUPACethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CC(CN)=NO1
InChIInChI=1S/C14H17ClN2O3/c1-2-19-13(18)14(8-12(9-16)17-20-14)7-10-3-5-11(15)6-4-10/h3-6H,2,7-9,16H2,1H3
InChIKeySALRFRUSAHYNRE-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.92
Rot. Bonds5

About ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate

ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398510) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398510
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Cl)cc2)CC(CN)=NO1
InChIInChI=1S/C14H17ClN2O3/c1-2-19-13(18)14(8-12(9-16)17-20-14)7-10-3-5-11(15)6-4-10/h3-6H,2,7-9,16H2,1H3
InChIKeySALRFRUSAHYNRE-UHFFFAOYSA-N
XLogP1.92
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate (CID 163398510) is ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(Cc2ccc(Cl)cc2)CC(CN)=NO1.
What is the InChIKey of ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is SALRFRUSAHYNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-2-19-13(18)14(8-12(9-16)17-20-14)7-10-3-5-11(15)6-4-10/h3-6H,2,7-9,16H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).