5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C9H14N2O4 — CID 107426533

IUPAC5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C9H14N2O4/c1-9(2,3)10-7(12)6-4-5(8(13)14)11-15-6/h6H,4H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyAJADWIIFGHDUBO-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.13
Rot. Bonds2

About 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426533) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426533
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C9H14N2O4/c1-9(2,3)10-7(12)6-4-5(8(13)14)11-15-6/h6H,4H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyAJADWIIFGHDUBO-UHFFFAOYSA-N
XLogP0.13
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4,4,4-Trifluorobutan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105945786
5-[[1-(Trifluoromethyl)cyclopropyl]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 106216685
5-(3,3,3-Trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427183
5-(4,4,4-Trifluorobutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427404
5-(5,5,5-Trifluoropentylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427405
5-(2,2,3-Trimethylbutylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105706236
5-[(1-Methylcyclopropyl)methylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105706251
5-[(2-Ethylcyclopropyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105762642
5-(2-Cyclopropylpropan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105783324
5-[(3-Methyloxan-3-yl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105802920
5-[(3-Methoxycyclobutyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105852782
5-[(4-Methoxy-2,2-dimethylbutyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105900830

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426533) is 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(C)(C)NC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is AJADWIIFGHDUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-9(2,3)10-7(12)6-4-5(8(13)14)11-15-6/h6H,4H2,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).