butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate

C13H23F2N3O3 — CID 68598101

IUPACbutyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CC(F)F)CC1
InChIInChI=1S/C13H23F2N3O3/c1-2-3-8-21-13(20)18-6-4-17(5-7-18)12(19)10(16)9-11(14)15/h10-11H,2-9,16H2,1H3/t10-/m0/s1
InChIKeyKZLTUFZUGJXFDP-JTQLQIEISA-N
MW307.34 g/mol
LogP1.05
Rot. Bonds6

About butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate (PubChem CID 68598101) has the molecular formula C13H23F2N3O3 and a molecular weight of 307.34 g/mol. Its IUPAC name is butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate
PubChem CID68598101
Molecular FormulaC13H23F2N3O3
Molecular Weight307.34 g/mol
Exact Mass307.17
IUPAC Namebutyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)[C@@H](N)CC(F)F)CC1
InChIInChI=1S/C13H23F2N3O3/c1-2-3-8-21-13(20)18-6-4-17(5-7-18)12(19)10(16)9-11(14)15/h10-11H,2-9,16H2,1H3/t10-/m0/s1
InChIKeyKZLTUFZUGJXFDP-JTQLQIEISA-N
XLogP1.05
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-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 butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate (CID 68598101) is butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@@H](N)CC(F)F)CC1.
What is the InChIKey of butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate?
The InChIKey is KZLTUFZUGJXFDP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23F2N3O3/c1-2-3-8-21-13(20)18-6-4-17(5-7-18)12(19)10(16)9-11(14)15/h10-11H,2-9,16H2,1H3/t10-/m0/s1.
What are the key properties of butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate?
butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-amino-4,4-difluorobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68598101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).