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

C13H22FNO4 — CID 139482255

IUPAC1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(F)CN(C(=O)OC(C)(C)C)CCC1C
InChIInChI=1S/C13H22FNO4/c1-9-6-7-15(11(17)19-12(2,3)4)8-13(9,14)10(16)18-5/h9H,6-8H2,1-5H3
InChIKeyGUKINCKWSQOBSY-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.14
Rot. Bonds1

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

1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate (PubChem CID 139482255) has the molecular formula C13H22FNO4 and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate
PubChem CID139482255
Molecular FormulaC13H22FNO4
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(F)CN(C(=O)OC(C)(C)C)CCC1C
InChIInChI=1S/C13H22FNO4/c1-9-6-7-15(11(17)19-12(2,3)4)8-13(9,14)10(16)18-5/h9H,6-8H2,1-5H3
InChIKeyGUKINCKWSQOBSY-UHFFFAOYSA-N
XLogP2.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-Butyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate
CID 11276893
1-Tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
CID 357727
1-((Tert-butoxy)carbonyl)piperidine-3-carboxylic acid
CID 2735647
1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate
CID 643516
1-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate
CID 6420876
(3S)-1-((tert-butoxy)carbonyl)piperidine-3-carboxylic acid
CID 6951168
Ethyl (S)-N-Boc-piperidine-3-carboxylate
CID 1514445
Ethyl 1-((1,1-dimethylethoxy)carbonyl)-4-piperidineacetate
CID 9993342
1-[(tert-butoxy)carbonyl]-3-(methoxycarbonyl)piperidine-4-carboxylic acid, Mixture of diastereomers
CID 14869311
2-[1-(Tert-butoxycarbonyl)piperidin-4-yl]propanoic acid
CID 17781891
rac-(2R,3R)-1-((tert-butoxy)carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 23250670
1-tert-Butyl 3-methyl piperidine-1,3-dicarboxylate
CID 23590652

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate (CID 139482255) is 1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate is COC(=O)C1(F)CN(C(=O)OC(C)(C)C)CCC1C.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate?
The InChIKey is GUKINCKWSQOBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO4/c1-9-6-7-15(11(17)19-12(2,3)4)8-13(9,14)10(16)18-5/h9H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-fluoro-4-methylpiperidine-1,3-dicarboxylate has a molecular weight of 275.32 g/mol, XLogP of 2.14, 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 3-fluoro-4-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 139482255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).