2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid

C12H11N3O4 — CID 70113165

IUPAC2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid
SMILESO=C(NCc1ccccc1)Nc1ncc(C(=O)O)o1
InChIInChI=1S/C12H11N3O4/c16-10(17)9-7-14-12(19-9)15-11(18)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H2,13,14,15,18)
InChIKeySMMIXYLWADEUHD-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.69
Rot. Bonds4

About 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid

2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid (PubChem CID 70113165) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid
PubChem CID70113165
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid
SMILESO=C(NCc1ccccc1)Nc1ncc(C(=O)O)o1
InChIInChI=1S/C12H11N3O4/c16-10(17)9-7-14-12(19-9)15-11(18)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H2,13,14,15,18)
InChIKeySMMIXYLWADEUHD-UHFFFAOYSA-N
XLogP1.69
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid (CID 70113165) is 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid is O=C(NCc1ccccc1)Nc1ncc(C(=O)O)o1.
What is the InChIKey of 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid?
The InChIKey is SMMIXYLWADEUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-10(17)9-7-14-12(19-9)15-11(18)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid?
2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 70113165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).