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

C13H15ClN2O3 — CID 82371789

IUPACmethyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2cc(Cl)ccc2C)=NO1
InChIInChI=1S/C13H15ClN2O3/c1-8-3-4-9(14)5-10(8)11-6-13(7-15,19-16-11)12(17)18-2/h3-5H,6-7,15H2,1-2H3
InChIKeyMIPFVKRGCOKSQQ-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.64
Rot. Bonds3

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

methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 82371789) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID82371789
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Namemethyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2cc(Cl)ccc2C)=NO1
InChIInChI=1S/C13H15ClN2O3/c1-8-3-4-9(14)5-10(8)11-6-13(7-15,19-16-11)12(17)18-2/h3-5H,6-7,15H2,1-2H3
InChIKeyMIPFVKRGCOKSQQ-UHFFFAOYSA-N
XLogP1.64
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(aminomethyl)-3-(2-ethoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371733
5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 82371705
methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate
CID 82371729
5-(aminomethyl)-3-(3,4-difluorophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 82371781
methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate
CID 25170460
[[5-benzyl-3-[3-(5-chloro-2-methoxyphenyl)phenyl]-4H-1,2-oxazole-5-carbonyl]amino]methylboronic acid
CID 174012432
ethyl 3-(aminomethyl)-5-[(4-chlorophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398510
methyl 5-benzyl-3-[(3-chlorophenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398230
ethyl 5-(5-chloro-2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 82891107
N-[1-(aminomethyl)cyclopentyl]-5-chloro-2-methylbenzamide
CID 82883175
methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
CID 25171927
[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxyphenyl)methanone
CID 116601328

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate (CID 82371789) is methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(CN)CC(c2cc(Cl)ccc2C)=NO1.
What is the InChIKey of methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is MIPFVKRGCOKSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-8-3-4-9(14)5-10(8)11-6-13(7-15,19-16-11)12(17)18-2/h3-5H,6-7,15H2,1-2H3.
What are the key properties of methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate?
methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 282.73 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 82371789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).