3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid

C12H18N2O4 — CID 107369739

IUPAC3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
SMILESCCC(C)CC(C)NC(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C12H18N2O4/c1-4-7(2)5-8(3)13-11(15)9-6-10(12(16)17)18-14-9/h6-8H,4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyKQRAKMMVUNWLQG-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.93
Rot. Bonds6

About 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid

3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 107369739) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
PubChem CID107369739
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
SMILESCCC(C)CC(C)NC(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C12H18N2O4/c1-4-7(2)5-8(3)13-11(15)9-6-10(12(16)17)18-14-9/h6-8H,4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyKQRAKMMVUNWLQG-UHFFFAOYSA-N
XLogP1.93
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pent-4-en-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369962
3-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369494
3-[1-(4-fluorophenyl)propan-2-ylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369608
3-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 106346904
3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369219
3-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369708
3-(1-cyclohexylethylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369564
3-(2,2,3-trimethylbutylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 114101640
N-butan-2-yl-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 6621450
3-[1-(2-methylphenyl)ethylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369381
3-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 114182526
3-(2-methylsulfinylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369983

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid (CID 107369739) is 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid is CCC(C)CC(C)NC(=O)c1cc(C(=O)O)on1.
What is the InChIKey of 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is KQRAKMMVUNWLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-7(2)5-8(3)13-11(15)9-6-10(12(16)17)18-14-9/h6-8H,4-5H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).