methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate

C8H13F2NO2 — CID 130341893

IUPACmethyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC(F)(F)C[C@H]1C
InChIInChI=1S/C8H13F2NO2/c1-5-3-8(9,10)4-11-6(5)7(12)13-2/h5-6,11H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyHGYBBVZCNDCJFW-RITPCOANSA-N
MW193.19 g/mol
LogP0.79
Rot. Bonds1

About methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate

methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate (PubChem CID 130341893) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate
PubChem CID130341893
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Namemethyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1NCC(F)(F)C[C@H]1C
InChIInChI=1S/C8H13F2NO2/c1-5-3-8(9,10)4-11-6(5)7(12)13-2/h5-6,11H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyHGYBBVZCNDCJFW-RITPCOANSA-N
XLogP0.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate (CID 130341893) is methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate is COC(=O)[C@H]1NCC(F)(F)C[C@H]1C.
What is the InChIKey of methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate?
The InChIKey is HGYBBVZCNDCJFW-RITPCOANSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-5-3-8(9,10)4-11-6(5)7(12)13-2/h5-6,11H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate?
methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate has a molecular weight of 193.19 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-5,5-difluoro-3-methylpiperidine-2-carboxylate is sourced from PubChem (CID 130341893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).