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

C15H25F2NO4 — CID 21180691

IUPACtert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate
SMILESCCOC(=O)C(F)(F)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25F2NO4/c1-5-21-12(19)15(16,17)10-11-6-8-18(9-7-11)13(20)22-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyXFAZBTIROVOZBJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.22
Rot. Bonds4

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

tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate (PubChem CID 21180691) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate
PubChem CID21180691
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Nametert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate
SMILESCCOC(=O)C(F)(F)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25F2NO4/c1-5-21-12(19)15(16,17)10-11-6-8-18(9-7-11)13(20)22-14(2,3)4/h11H,5-10H2,1-4H3
InChIKeyXFAZBTIROVOZBJ-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate (CID 21180691) is tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate is CCOC(=O)C(F)(F)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate?
The InChIKey is XFAZBTIROVOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-5-21-12(19)15(16,17)10-11-6-8-18(9-7-11)13(20)22-14(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate?
tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxy-2,2-difluoro-3-oxopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 21180691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).