methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate

C12H19F2NO2 — CID 116991383

IUPACmethyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CN2CCCC(F)(F)C2)CCC1
InChIInChI=1S/C12H19F2NO2/c1-17-10(16)11(4-2-5-11)8-15-7-3-6-12(13,14)9-15/h2-9H2,1H3
InChIKeyBYJWIAXCVBYRNA-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.06
Rot. Bonds3

About methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate

methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate (PubChem CID 116991383) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate
PubChem CID116991383
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Namemethyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CN2CCCC(F)(F)C2)CCC1
InChIInChI=1S/C12H19F2NO2/c1-17-10(16)11(4-2-5-11)8-15-7-3-6-12(13,14)9-15/h2-9H2,1H3
InChIKeyBYJWIAXCVBYRNA-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate (CID 116991383) is methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate is COC(=O)C1(CN2CCCC(F)(F)C2)CCC1.
What is the InChIKey of methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate?
The InChIKey is BYJWIAXCVBYRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-17-10(16)11(4-2-5-11)8-15-7-3-6-12(13,14)9-15/h2-9H2,1H3.
What are the key properties of methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate?
methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate has a molecular weight of 247.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,3-difluoropiperidin-1-yl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).