5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C12H21N3O4 — CID 106041481

IUPAC5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)N(C)CCCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C12H21N3O4/c1-8(2)15(3)6-4-5-13-11(16)10-7-9(12(17)18)14-19-10/h8,10H,4-7H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyCVZUJBWMOVBSQM-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.06
Rot. Bonds7

About 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 106041481) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID106041481
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)N(C)CCCNC(=O)C1CC(C(=O)O)=NO1
InChIInChI=1S/C12H21N3O4/c1-8(2)15(3)6-4-5-13-11(16)10-7-9(12(17)18)14-19-10/h8,10H,4-7H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyCVZUJBWMOVBSQM-UHFFFAOYSA-N
XLogP0.06
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[Methyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426804
5-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427009
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-[Methyl(3,3,3-trifluoropropyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427294
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-Difluoroethyl(methyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427555
5-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 113957910

Frequently Asked Questions

What is the IUPAC name of 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 106041481) is 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(C)N(C)CCCNC(=O)C1CC(C(=O)O)=NO1.
What is the InChIKey of 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is CVZUJBWMOVBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8(2)15(3)6-4-5-13-11(16)10-7-9(12(17)18)14-19-10/h8,10H,4-7H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 106041481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).