tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate

C14H24F2N2O4 — CID 66760563

IUPACtert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate
SMILESCCOC(=O)C(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24F2N2O4/c1-5-21-11(19)14(15,16)10-17-6-8-18(9-7-17)12(20)22-13(2,3)4/h5-10H2,1-4H3
InChIKeyBSUZGZKDSNSNPD-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.74
Rot. Bonds4

About tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate

tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate (PubChem CID 66760563) has the molecular formula C14H24F2N2O4 and a molecular weight of 322.35 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate
PubChem CID66760563
Molecular FormulaC14H24F2N2O4
Molecular Weight322.35 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate
SMILESCCOC(=O)C(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H24F2N2O4/c1-5-21-11(19)14(15,16)10-17-6-8-18(9-7-17)12(20)22-13(2,3)4/h5-10H2,1-4H3
InChIKeyBSUZGZKDSNSNPD-UHFFFAOYSA-N
XLogP1.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)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 tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate (CID 66760563) is tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate is CCOC(=O)C(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate?
The InChIKey is BSUZGZKDSNSNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O4/c1-5-21-11(19)14(15,16)10-17-6-8-18(9-7-17)12(20)22-13(2,3)4/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate?
tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate has a molecular weight of 322.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperazine-1-carboxylate is sourced from PubChem (CID 66760563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).