ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate

C13H13N3O4 — CID 6468758

IUPACethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccon2)cc1
InChIInChI=1S/C13H13N3O4/c1-2-19-12(17)9-3-5-10(6-4-9)14-13(18)15-11-7-8-20-16-11/h3-8H,2H2,1H3,(H2,14,15,16,18)
InChIKeyAVORLJPFCNDURW-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.50
Rot. Bonds4

About ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate

ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate (PubChem CID 6468758) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate
PubChem CID6468758
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccon2)cc1
InChIInChI=1S/C13H13N3O4/c1-2-19-12(17)9-3-5-10(6-4-9)14-13(18)15-11-7-8-20-16-11/h3-8H,2H2,1H3,(H2,14,15,16,18)
InChIKeyAVORLJPFCNDURW-UHFFFAOYSA-N
XLogP2.50
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate
CID 164627446
Methyl 2-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoate
CID 971573
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2514844
Ethyl 4-({[(5-methyl-3-isoxazolyl)amino]carbonyl}amino)benzoate
CID 972242
[2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 2454258
Methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 884294
Propan-2-yl 4-[[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]benzoate
CID 4797883
1-[4-(3-Amino-1,2-oxazol-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 127045218
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopentan-2-yl] 4-(dimethylamino)benzoate
CID 41016234
Ethyl 4-(3-((3,5-dimethylisoxazol-4-yl)methyl)ureido)benzoate
CID 47850562
4-[3-(5-Phenylisoxazol-3-yl)ureido]benzoic acid
CID 108812505
Ethyl 4-[3-(5-phenylisoxazol-3-yl)ureido]-benzoate
CID 108812507

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate (CID 6468758) is ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccon2)cc1.
What is the InChIKey of ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate?
The InChIKey is AVORLJPFCNDURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-19-12(17)9-3-5-10(6-4-9)14-13(18)15-11-7-8-20-16-11/h3-8H,2H2,1H3,(H2,14,15,16,18).
What are the key properties of ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate?
ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate has a molecular weight of 275.26 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2-oxazol-3-ylcarbamoylamino)benzoate is sourced from PubChem (CID 6468758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).