methyl 5,5-difluoropiperidine-3-carboxylate

C7H11F2NO2 — CID 55296736

IUPACmethyl 5,5-difluoropiperidine-3-carboxylate
SMILESCOC(=O)C1CNCC(F)(F)C1
InChIInChI=1S/C7H11F2NO2/c1-12-6(11)5-2-7(8,9)4-10-3-5/h5,10H,2-4H2,1H3
InChIKeyVVHLPPLZWIWHPY-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.40
Rot. Bonds1

About methyl 5,5-difluoropiperidine-3-carboxylate

methyl 5,5-difluoropiperidine-3-carboxylate (PubChem CID 55296736) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 5,5-difluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoropiperidine-3-carboxylate
PubChem CID55296736
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Namemethyl 5,5-difluoropiperidine-3-carboxylate
SMILESCOC(=O)C1CNCC(F)(F)C1
InChIInChI=1S/C7H11F2NO2/c1-12-6(11)5-2-7(8,9)4-10-3-5/h5,10H,2-4H2,1H3
InChIKeyVVHLPPLZWIWHPY-UHFFFAOYSA-N
XLogP0.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl nipecotate
CID 98969
Methyl 4-piperidineacetate
CID 1515259
ethyl (3R)-piperidine-3-carboxylate
CID 185582
Ethyl (3S)-piperidine-3-carboxylate
CID 187784
(3R)-piperidine-3-carboxylate
CID 1796509
(+)-Nipecotate
CID 6575388
Piperidine-3-carboxylate
CID 78246121
Methyl piperidine-3-carboxylate
CID 351626
CID 78438595
CID 78438595
Methyl piperidine-3-carboxylate hydrochloride
CID 16336093
Ethyl (3R)-piperidine-3-carboxylate--hydrogen chloride (1/1)
CID 44828658
3-Piperidinecarboxylic acid, 3-methyl-, methyl ester
CID 53211735

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoropiperidine-3-carboxylate?
The IUPAC name of methyl 5,5-difluoropiperidine-3-carboxylate (CID 55296736) is methyl 5,5-difluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl 5,5-difluoropiperidine-3-carboxylate?
The canonical SMILES for methyl 5,5-difluoropiperidine-3-carboxylate is COC(=O)C1CNCC(F)(F)C1.
What is the InChIKey of methyl 5,5-difluoropiperidine-3-carboxylate?
The InChIKey is VVHLPPLZWIWHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c1-12-6(11)5-2-7(8,9)4-10-3-5/h5,10H,2-4H2,1H3.
What are the key properties of methyl 5,5-difluoropiperidine-3-carboxylate?
methyl 5,5-difluoropiperidine-3-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoropiperidine-3-carboxylate is sourced from PubChem (CID 55296736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).