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

C13H13N3O4 — CID 81177115

IUPAC3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCc1ccon1
InChIInChI=1S/C13H13N3O4/c1-8-3-2-4-10(12(17)18)11(8)15-13(19)14-7-9-5-6-20-16-9/h2-6H,7H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeySLRBPXQUMOQAAM-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.00
Rot. Bonds4

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

3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 81177115) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID81177115
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCc1ccon1
InChIInChI=1S/C13H13N3O4/c1-8-3-2-4-10(12(17)18)11(8)15-13(19)14-7-9-5-6-20-16-9/h2-6H,7H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeySLRBPXQUMOQAAM-UHFFFAOYSA-N
XLogP2.00
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
2-methyl-4-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177742
2-iodo-3-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 103721254
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
1-(1,2-oxazol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 118785680
3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177747
2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81178009
3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119063
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
CID 103463175
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid (CID 81177115) is 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCc1ccon1.
What is the InChIKey of 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is SLRBPXQUMOQAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-3-2-4-10(12(17)18)11(8)15-13(19)14-7-9-5-6-20-16-9/h2-6H,7H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid?
3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 81177115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).