5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C12H18N2O4 — CID 107427494

IUPAC5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCC1CCN(C(=O)C2CC(C(=O)O)=NO2)C1
InChIInChI=1S/C12H18N2O4/c1-2-3-8-4-5-14(7-8)11(15)10-6-9(12(16)17)13-18-10/h8,10H,2-7H2,1H3,(H,16,17)
InChIKeyBFDDHPXYGFJFRP-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.86
Rot. Bonds4

About 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427494) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427494
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCCCC1CCN(C(=O)C2CC(C(=O)O)=NO2)C1
InChIInChI=1S/C12H18N2O4/c1-2-3-8-4-5-14(7-8)11(15)10-6-9(12(16)17)13-18-10/h8,10H,2-7H2,1H3,(H,16,17)
InChIKeyBFDDHPXYGFJFRP-UHFFFAOYSA-N
XLogP0.86
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-aminopyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427081
5-(3-tert-butylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427491
5-(4-hydroxy-3-methylpiperidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427598
5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427251
5-(2-methylmorpholine-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426552
5-[2-(hydroxymethyl)morpholine-4-carbonyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427386
2-(3-propylpyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 115730377
5-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427587
2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114329107
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
2,2,3,3,3-pentafluoro-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114038248
2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
CID 114898961

Frequently Asked Questions

What is the IUPAC name of 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427494) is 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CCCC1CCN(C(=O)C2CC(C(=O)O)=NO2)C1.
What is the InChIKey of 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is BFDDHPXYGFJFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-3-8-4-5-14(7-8)11(15)10-6-9(12(16)17)13-18-10/h8,10H,2-7H2,1H3,(H,16,17).
What are the key properties of 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propylpyrrolidine-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).