1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate

C12H19F2NO5 — CID 99770779

IUPAC1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@H]1O
InChIInChI=1S/C12H19F2NO5/c1-11(2,3)20-10(18)15-5-7(9(17)19-4)8(16)12(13,14)6-15/h7-8,16H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyVASQYRREKLCCPQ-SFYZADRCSA-N
MW295.28 g/mol
LogP1.02
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate (PubChem CID 99770779) has the molecular formula C12H19F2NO5 and a molecular weight of 295.28 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
PubChem CID99770779
Molecular FormulaC12H19F2NO5
Molecular Weight295.28 g/mol
Exact Mass295.12
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@H]1O
InChIInChI=1S/C12H19F2NO5/c1-11(2,3)20-10(18)15-5-7(9(17)19-4)8(16)12(13,14)6-15/h7-8,16H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyVASQYRREKLCCPQ-SFYZADRCSA-N
XLogP1.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate (CID 99770779) is 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@H]1O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate?
The InChIKey is VASQYRREKLCCPQ-SFYZADRCSA-N. The full InChI is InChI=1S/C12H19F2NO5/c1-11(2,3)20-10(18)15-5-7(9(17)19-4)8(16)12(13,14)6-15/h7-8,16H,5-6H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate has a molecular weight of 295.28 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate is sourced from PubChem (CID 99770779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).