3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid

C12H11N3O4 — CID 81177747

IUPAC3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccon1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O4/c16-11(17)8-2-1-3-9(6-8)14-12(18)13-7-10-4-5-19-15-10/h1-6H,7H2,(H,16,17)(H2,13,14,18)
InChIKeyDMPRALYLOZYVRH-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.69
Rot. Bonds4

About 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid

3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 81177747) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID81177747
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccon1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O4/c16-11(17)8-2-1-3-9(6-8)14-12(18)13-7-10-4-5-19-15-10/h1-6H,7H2,(H,16,17)(H2,13,14,18)
InChIKeyDMPRALYLOZYVRH-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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Related Compounds

2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81178009
2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177742
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
1-amino-3-(1,2-oxazol-3-ylmethyl)urea
CID 81177768
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303109
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177115
3-[(2-chlorophenyl)methylcarbamoylamino]benzoic acid
CID 61192540
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1,2-oxazol-3-ylmethyl)urea
CID 118795968
3-[2-(1,2-oxazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 107274113
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
3-(chloromethyl)-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 81170534

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid (CID 81177747) is 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccon1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is DMPRALYLOZYVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-11(17)8-2-1-3-9(6-8)14-12(18)13-7-10-4-5-19-15-10/h1-6H,7H2,(H,16,17)(H2,13,14,18).
What are the key properties of 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic 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 3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 81177747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).