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

C12H20N2O4 — CID 107426902

IUPAC5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCCCC(C)NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C12H20N2O4/c1-3-4-5-6-8(2)13-11(15)10-7-9(12(16)17)14-18-10/h8,10H,3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJQNZJUMOGJOYHD-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.30
Rot. Bonds7

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

5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426902) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426902
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCCCC(C)NC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C12H20N2O4/c1-3-4-5-6-8(2)13-11(15)10-7-9(12(16)17)14-18-10/h8,10H,3-7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJQNZJUMOGJOYHD-UHFFFAOYSA-N
XLogP1.30
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(2,2,2-Trifluoroethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426650
5-(3,3,3-Trifluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427183
5-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427219
5-(2,2-Difluoroethylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427403
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-(2,2-Difluoroethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 114128896
5-(2,2,3,3-Tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 114169822
5-(Acetamidomethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 19108615
5-[2-(Cyclopropylmethoxy)ethylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105684256
5-[3-(Cyclopropylmethoxy)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105684277

Frequently Asked Questions

What is the IUPAC name of 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426902) is 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CCCCCC(C)NC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is JQNZJUMOGJOYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-4-5-6-8(2)13-11(15)10-7-9(12(16)17)14-18-10/h8,10H,3-7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptan-2-ylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).