methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate

C12H19F2NO4 — CID 121456227

IUPACmethyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate
SMILESCOC(=O)CCC(F)(F)C1CCC(C(=O)OC)CN1
InChIInChI=1S/C12H19F2NO4/c1-18-10(16)5-6-12(13,14)9-4-3-8(7-15-9)11(17)19-2/h8-9,15H,3-7H2,1-2H3
InChIKeyRXWDSSUOCOIXGG-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.12
Rot. Bonds5

About methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate

methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate (PubChem CID 121456227) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate
PubChem CID121456227
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Namemethyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate
SMILESCOC(=O)CCC(F)(F)C1CCC(C(=O)OC)CN1
InChIInChI=1S/C12H19F2NO4/c1-18-10(16)5-6-12(13,14)9-4-3-8(7-15-9)11(17)19-2/h8-9,15H,3-7H2,1-2H3
InChIKeyRXWDSSUOCOIXGG-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate?
The IUPAC name of methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate (CID 121456227) is methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate is COC(=O)CCC(F)(F)C1CCC(C(=O)OC)CN1.
What is the InChIKey of methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate?
The InChIKey is RXWDSSUOCOIXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-18-10(16)5-6-12(13,14)9-4-3-8(7-15-9)11(17)19-2/h8-9,15H,3-7H2,1-2H3.
What are the key properties of methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate?
methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate has a molecular weight of 279.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,1-difluoro-4-methoxy-4-oxobutyl)piperidine-3-carboxylate is sourced from PubChem (CID 121456227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).