methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C16H19F2NO3 — CID 123522585

IUPACmethyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2N(COCc3ccccc3)C1CC2(F)F
InChIInChI=1S/C16H19F2NO3/c1-21-15(20)12-7-14-16(17,18)8-13(12)19(14)10-22-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3
InChIKeyZBOWJWFOHNYPJN-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.43
Rot. Bonds5

About methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123522585) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123522585
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Namemethyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1CC2N(COCc3ccccc3)C1CC2(F)F
InChIInChI=1S/C16H19F2NO3/c1-21-15(20)12-7-14-16(17,18)8-13(12)19(14)10-22-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3
InChIKeyZBOWJWFOHNYPJN-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
CID 14122096
benzyl (2R,3S)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 54150757
benzyl (3R,4S)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate
CID 59800177
benzyl (3R,4R)-4-acetyl-1-(2,2-difluoroethyl)pyrrolidine-3-carboxylate
CID 59800182
1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 67034734
benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 67628425
benzyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 68041519
ethyl (2R,3S)-3-[bis(4-fluorophenyl)methoxy]-2-[(5S)-1,5-dimethylpyrrolidin-2-yl]butanoate
CID 71211525
7-O-benzyl 2-O-methyl 5,5-difluoro-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 117706778
Benzyl 2-[2-(2,4-difluorophenyl)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 124121403
O7-benzyl O5-ethyl (5R)-2,2-difluoro-7-azabicyclo[2.2.1]heptane-5,7-dicarboxylate
CID 131734835
7-O-benzyl 2-O-methyl 6-(difluoromethyl)-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 135243797

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123522585) is methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1CC2N(COCc3ccccc3)C1CC2(F)F.
What is the InChIKey of methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZBOWJWFOHNYPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-21-15(20)12-7-14-16(17,18)8-13(12)19(14)10-22-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3.
What are the key properties of methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123522585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).