1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid

C15H23N3O3 — CID 63379699

IUPAC1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1C1C(C(=O)O)CC(=O)N1C(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-8-12(9(2)17(6)16-8)13-10(14(20)21)7-11(19)18(13)15(3,4)5/h10,13H,7H2,1-6H3,(H,20,21)
InChIKeyHIBSLYPWSHKIOG-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.81
Rot. Bonds2

About 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid

1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 63379699) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID63379699
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1C1C(C(=O)O)CC(=O)N1C(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-8-12(9(2)17(6)16-8)13-10(14(20)21)7-11(19)18(13)15(3,4)5/h10,13H,7H2,1-6H3,(H,20,21)
InChIKeyHIBSLYPWSHKIOG-UHFFFAOYSA-N
XLogP1.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid (CID 63379699) is 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid is Cc1nn(C)c(C)c1C1C(C(=O)O)CC(=O)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is HIBSLYPWSHKIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-8-12(9(2)17(6)16-8)13-10(14(20)21)7-11(19)18(13)15(3,4)5/h10,13H,7H2,1-6H3,(H,20,21).
What are the key properties of 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-oxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63379699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).