tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate

C14H25F2NO5 — CID 86648630

IUPACtert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate
SMILESCOC1(OC)CCN(C(=O)OC(C)(C)C)CC1OCC(F)F
InChIInChI=1S/C14H25F2NO5/c1-13(2,3)22-12(18)17-7-6-14(19-4,20-5)10(8-17)21-9-11(15)16/h10-11H,6-9H2,1-5H3
InChIKeyJOXMEZLGFIOEBW-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.27
Rot. Bonds5

About tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate

tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate (PubChem CID 86648630) has the molecular formula C14H25F2NO5 and a molecular weight of 325.35 g/mol. Its IUPAC name is tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate
PubChem CID86648630
Molecular FormulaC14H25F2NO5
Molecular Weight325.35 g/mol
Exact Mass325.17
IUPAC Nametert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate
SMILESCOC1(OC)CCN(C(=O)OC(C)(C)C)CC1OCC(F)F
InChIInChI=1S/C14H25F2NO5/c1-13(2,3)22-12(18)17-7-6-14(19-4,20-5)10(8-17)21-9-11(15)16/h10-11H,6-9H2,1-5H3
InChIKeyJOXMEZLGFIOEBW-UHFFFAOYSA-N
XLogP2.27
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate (CID 86648630) is tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate is COC1(OC)CCN(C(=O)OC(C)(C)C)CC1OCC(F)F.
What is the InChIKey of tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate?
The InChIKey is JOXMEZLGFIOEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO5/c1-13(2,3)22-12(18)17-7-6-14(19-4,20-5)10(8-17)21-9-11(15)16/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate?
tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate has a molecular weight of 325.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-difluoroethoxy)-4,4-dimethoxypiperidine-1-carboxylate is sourced from PubChem (CID 86648630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).