1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate

C13H21F2NO4 — CID 162723963

IUPAC1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C13H21F2NO4/c1-11(2,3)20-10(18)16-7-12(4,9(17)19-5)6-13(14,15)8-16/h6-8H2,1-5H3
InChIKeyUSFFITUSFQBHQV-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.44
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate (PubChem CID 162723963) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
PubChem CID162723963
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C13H21F2NO4/c1-11(2,3)20-10(18)16-7-12(4,9(17)19-5)6-13(14,15)8-16/h6-8H2,1-5H3
InChIKeyUSFFITUSFQBHQV-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
(3R)-3,5,5-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124556147
1-O-tert-butyl 3-O-methyl 3-bromoazetidine-1,3-dicarboxylate
CID 170711327
1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate
CID 177327200
tert-butyl 3-[methoxy(methyl)carbamoyl]-3-methylazetidine-1-carboxylate
CID 162509759
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
CID 90219761
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate (CID 162723963) is 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate is COC(=O)C1(C)CN(C(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate?
The InChIKey is USFFITUSFQBHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-11(2,3)20-10(18)16-7-12(4,9(17)19-5)6-13(14,15)8-16/h6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate has a molecular weight of 293.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 162723963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).