5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C10H17N3O4 — CID 107426838

IUPAC5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCNCCCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C10H17N3O4/c1-2-11-4-3-5-12-9(14)8-6-7(10(15)16)13-17-8/h8,11H,2-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyWMTJLBYSNLWEGJ-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.67
Rot. Bonds7

About 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107426838) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107426838
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCNCCCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C10H17N3O4/c1-2-11-4-3-5-12-9(14)8-6-7(10(15)16)13-17-8/h8,11H,2-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyWMTJLBYSNLWEGJ-UHFFFAOYSA-N
XLogP-0.67
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107426838) is 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CCNCCCNC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is WMTJLBYSNLWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-2-11-4-3-5-12-9(14)8-6-7(10(15)16)13-17-8/h8,11H,2-6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(ethylamino)propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107426838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).