3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid

C15H17N3O4 — CID 108812205

IUPAC3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(C(=O)O)c2)no1
InChIInChI=1S/C15H17N3O4/c1-15(2,3)11-8-12(18-22-11)17-14(21)16-10-6-4-5-9(7-10)13(19)20/h4-8H,1-3H3,(H,19,20)(H2,16,17,18,21)
InChIKeyJNAQYBPUAKANLV-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.31
Rot. Bonds3

About 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid

3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid (PubChem CID 108812205) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
PubChem CID108812205
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(C(=O)O)c2)no1
InChIInChI=1S/C15H17N3O4/c1-15(2,3)11-8-12(18-22-11)17-14(21)16-10-6-4-5-9(7-10)13(19)20/h4-8H,1-3H3,(H,19,20)(H2,16,17,18,21)
InChIKeyJNAQYBPUAKANLV-UHFFFAOYSA-N
XLogP3.31
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-phenylbenzamide
CID 46883422
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3-pyridin-4-ylsulfanylphenyl)urea
CID 25019765
2-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 11329134
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-pyridin-4-ylbenzamide
CID 46883461
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide
CID 59381141
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-dichlorobenzamide
CID 59381180
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 150862884
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
CID 59380965
tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
CID 59380976
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2,3-dimethylphenyl)urea
CID 17378544

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid (CID 108812205) is 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid is CC(C)(C)c1cc(NC(=O)Nc2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid?
The InChIKey is JNAQYBPUAKANLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-15(2,3)11-8-12(18-22-11)17-14(21)16-10-6-4-5-9(7-10)13(19)20/h4-8H,1-3H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid?
3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 108812205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).