tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate

C13H21F2NO4 — CID 58571501

IUPACtert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)C(C)(F)F)CC1
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-7-5-9(6-8-16)19-10(17)13(4,14)15/h9H,5-8H2,1-4H3
InChIKeyGBXVIVZSQBCPQE-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate

tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate (PubChem CID 58571501) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate
PubChem CID58571501
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)C(C)(F)F)CC1
InChIInChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-7-5-9(6-8-16)19-10(17)13(4,14)15/h9H,5-8H2,1-4H3
InChIKeyGBXVIVZSQBCPQE-UHFFFAOYSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate (CID 58571501) is tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)C(C)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate?
The InChIKey is GBXVIVZSQBCPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-12(2,3)20-11(18)16-7-5-9(6-8-16)19-10(17)13(4,14)15/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate?
tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 58571501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).