6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid

C13H21F2N3O3 — CID 122454096

IUPAC6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CCC(F)C(N2CC(F)NC2=O)N1C(=O)O
InChIInChI=1S/C13H21F2N3O3/c1-13(2,3)8-5-4-7(14)10(18(8)12(20)21)17-6-9(15)16-11(17)19/h7-10H,4-6H2,1-3H3,(H,16,19)(H,20,21)
InChIKeySPWSYDCUBLQOBQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.16
Rot. Bonds1

About 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid

6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid (PubChem CID 122454096) has the molecular formula C13H21F2N3O3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid
PubChem CID122454096
Molecular FormulaC13H21F2N3O3
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Name6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CCC(F)C(N2CC(F)NC2=O)N1C(=O)O
InChIInChI=1S/C13H21F2N3O3/c1-13(2,3)8-5-4-7(14)10(18(8)12(20)21)17-6-9(15)16-11(17)19/h7-10H,4-6H2,1-3H3,(H,16,19)(H,20,21)
InChIKeySPWSYDCUBLQOBQ-UHFFFAOYSA-N
XLogP2.16
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid (CID 122454096) is 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid is CC(C)(C)C1CCC(F)C(N2CC(F)NC2=O)N1C(=O)O.
What is the InChIKey of 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid?
The InChIKey is SPWSYDCUBLQOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O3/c1-13(2,3)8-5-4-7(14)10(18(8)12(20)21)17-6-9(15)16-11(17)19/h7-10H,4-6H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid?
6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-fluoro-2-(4-fluoro-2-oxoimidazolidin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 122454096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).