3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C13H17FN2O4 — CID 119258234

IUPAC3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C(C)C)c1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H17FN2O4/c1-7(2)10-9(8(3)15-20-10)11(17)16-5-4-13(14,6-16)12(18)19/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyHEDGGMUKFZPRER-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.75
Rot. Bonds3

About 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258234) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119258234
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1noc(C(C)C)c1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H17FN2O4/c1-7(2)10-9(8(3)15-20-10)11(17)16-5-4-13(14,6-16)12(18)19/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyHEDGGMUKFZPRER-UHFFFAOYSA-N
XLogP1.75
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 72917967
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CID 6464790
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CID 50809088
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CID 53009590
CID 53009590
CID 56908851
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CID 70705614
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CID 72924565

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 119258234) is 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid is Cc1noc(C(C)C)c1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HEDGGMUKFZPRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-7(2)10-9(8(3)15-20-10)11(17)16-5-4-13(14,6-16)12(18)19/h7H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).