4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid

C16H19N3O4 — CID 108812303

IUPAC4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C16H19N3O4/c1-16(2,3)12-8-13(19-23-12)18-15(22)17-9-10-4-6-11(7-5-10)14(20)21/h4-8H,9H2,1-3H3,(H,20,21)(H2,17,18,19,22)
InChIKeyVJRPBGWYHRTEFE-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.99
Rot. Bonds4

About 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid

4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 108812303) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
PubChem CID108812303
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C16H19N3O4/c1-16(2,3)12-8-13(19-23-12)18-15(22)17-9-10-4-6-11(7-5-10)14(20)21/h4-8H,9H2,1-3H3,(H,20,21)(H2,17,18,19,22)
InChIKeyVJRPBGWYHRTEFE-UHFFFAOYSA-N
XLogP2.99
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(2-methylphenyl)methyl]urea
CID 108812444
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(furan-2-ylmethyl)urea
CID 108812279
N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 70654775
methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]acetate
CID 13489713
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-phenylbutyl)urea
CID 108812470
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-ethylbenzamide
CID 11441130
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea
CID 19687484
3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 108812205
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
CID 58990227
CID 58990227

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid (CID 108812303) is 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid is CC(C)(C)c1cc(NC(=O)NCc2ccc(C(=O)O)cc2)no1.
What is the InChIKey of 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is VJRPBGWYHRTEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-16(2,3)12-8-13(19-23-12)18-15(22)17-9-10-4-6-11(7-5-10)14(20)21/h4-8H,9H2,1-3H3,(H,20,21)(H2,17,18,19,22).
What are the key properties of 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid?
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 317.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108812303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).