ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate

C13H15N3O3 — CID 81177419

IUPACethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCc2ccon2)c(N)c1
InChIInChI=1S/C13H15N3O3/c1-2-18-13(17)9-3-4-12(11(14)7-9)15-8-10-5-6-19-16-10/h3-7,15H,2,8,14H2,1H3
InChIKeyBHCGYCRAKHIHLV-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.05
Rot. Bonds5

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

ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate (PubChem CID 81177419) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate
PubChem CID81177419
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccc(NCc2ccon2)c(N)c1
InChIInChI=1S/C13H15N3O3/c1-2-18-13(17)9-3-4-12(11(14)7-9)15-8-10-5-6-19-16-10/h3-7,15H,2,8,14H2,1H3
InChIKeyBHCGYCRAKHIHLV-UHFFFAOYSA-N
XLogP2.05
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(1,2-oxazol-3-ylmethylamino)pyridine-3-carboxylate
CID 79492611
ethyl 3-amino-4-(benzylamino)benzoate
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ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
CID 65245847
4-amino-3-(1,2-oxazol-3-ylmethylamino)benzamide
CID 81170855
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 3-amino-4-[(3-chlorophenyl)methylamino]benzoate
CID 62532277
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
4-(difluoromethyl)-1-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
CID 112737532
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate (CID 81177419) is ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate is CCOC(=O)c1ccc(NCc2ccon2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate?
The InChIKey is BHCGYCRAKHIHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-18-13(17)9-3-4-12(11(14)7-9)15-8-10-5-6-19-16-10/h3-7,15H,2,8,14H2,1H3.
What are the key properties of ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate?
ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate has a molecular weight of 261.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(1,2-oxazol-3-ylmethylamino)benzoate is sourced from PubChem (CID 81177419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).