tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate

C15H23F2NO3 — CID 86704458

IUPACtert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate
SMILESCC(C)=CC(=O)C[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F2NO3/c1-10(2)6-12(19)7-11-8-15(16,17)9-18(11)13(20)21-14(3,4)5/h6,11H,7-9H2,1-5H3/t11-/m1/s1
InChIKeyRTORWKNEOZIYJF-LLVKDONJSA-N
MW303.35 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate (PubChem CID 86704458) has the molecular formula C15H23F2NO3 and a molecular weight of 303.35 g/mol. Its IUPAC name is tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate
PubChem CID86704458
Molecular FormulaC15H23F2NO3
Molecular Weight303.35 g/mol
Exact Mass303.16
IUPAC Nametert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate
SMILESCC(C)=CC(=O)C[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23F2NO3/c1-10(2)6-12(19)7-11-8-15(16,17)9-18(11)13(20)21-14(3,4)5/h6,11H,7-9H2,1-5H3/t11-/m1/s1
InChIKeyRTORWKNEOZIYJF-LLVKDONJSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate (CID 86704458) is tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate is CC(C)=CC(=O)C[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate?
The InChIKey is RTORWKNEOZIYJF-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23F2NO3/c1-10(2)6-12(19)7-11-8-15(16,17)9-18(11)13(20)21-14(3,4)5/h6,11H,7-9H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate has a molecular weight of 303.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4,4-difluoro-2-(4-methyl-2-oxopent-3-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86704458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).