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

C14H17N3O4 — CID 82371729

IUPACmethyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2cccc(NC(C)=O)c2)=NO1
InChIInChI=1S/C14H17N3O4/c1-9(18)16-11-5-3-4-10(6-11)12-7-14(8-15,21-17-12)13(19)20-2/h3-6H,7-8,15H2,1-2H3,(H,16,18)
InChIKeyITMTUCXOYRRXFI-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.64
Rot. Bonds4

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

methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 82371729) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID82371729
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2cccc(NC(C)=O)c2)=NO1
InChIInChI=1S/C14H17N3O4/c1-9(18)16-11-5-3-4-10(6-11)12-7-14(8-15,21-17-12)13(19)20-2/h3-6H,7-8,15H2,1-2H3,(H,16,18)
InChIKeyITMTUCXOYRRXFI-UHFFFAOYSA-N
XLogP0.64
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371731
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 10707456
5-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 82371705
methyl 2-[3-(3-cyanophenyl)-5-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 21218714
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
methyl 2-[4-[[3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-4H-1,2-oxazole-5-carbonyl]amino]phenyl]benzoate
CID 10672914
N-[3-(3-aminophenyl)phenyl]acetamide
CID 22724502
ethyl 5-ethyl-3-naphthalen-2-yl-4H-1,2-oxazole-5-carboxylate
CID 68830519
N-[3-[4-(aminomethyl)-5-methyl-1,2-oxazol-3-yl]phenyl]acetamide
CID 82371371
N-[3-[5-(2-aminoethyl)-1H-imidazol-2-yl]phenyl]acetamide
CID 84760541
methyl 2-[3-(3-carbamimidoylphenyl)-5-[[4-(2-methylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetate
CID 11801427

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate (CID 82371729) is methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(CN)CC(c2cccc(NC(C)=O)c2)=NO1.
What is the InChIKey of methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is ITMTUCXOYRRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(18)16-11-5-3-4-10(6-11)12-7-14(8-15,21-17-12)13(19)20-2/h3-6H,7-8,15H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate?
methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetamidophenyl)-5-(aminomethyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 82371729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).