1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate

C13H21F2NO4 — CID 84815102

IUPAC1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H21F2NO4/c1-11(2,3)20-10(18)16-7-6-12(4,9(17)19-5)13(14,15)8-16/h6-8H2,1-5H3
InChIKeyJDHDQNDPJWXABG-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.44
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate (PubChem CID 84815102) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
PubChem CID84815102
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C13H21F2NO4/c1-11(2,3)20-10(18)16-7-6-12(4,9(17)19-5)13(14,15)8-16/h6-8H2,1-5H3
InChIKeyJDHDQNDPJWXABG-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 (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
6-O-tert-butyl 2-O-methyl 2-fluoro-6-azaspiro[3.5]nonane-2,6-dicarboxylate
CID 177329745
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
5-O-tert-butyl 2-O-methyl 2-amino-5-azaspiro[2.4]heptane-2,5-dicarboxylate
CID 84712725
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate (CID 84815102) is 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate is COC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate?
The InChIKey is JDHDQNDPJWXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-11(2,3)20-10(18)16-7-6-12(4,9(17)19-5)13(14,15)8-16/h6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-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 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 84815102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).