methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C16H17F2NO2 — CID 42628161

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C16H17F2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)12(8-10)11-5-3-9(17)7-13(11)18/h3,5,7,10,14H,4,6,8H2,1-2H3/t10-,14+/m0/s1
InChIKeyJPNOKHYZPYSUGH-IINYFYTJSA-N
MW293.31 g/mol
LogP2.76
Rot. Bonds2

About methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 42628161) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID42628161
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C16H17F2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)12(8-10)11-5-3-9(17)7-13(11)18/h3,5,7,10,14H,4,6,8H2,1-2H3/t10-,14+/m0/s1
InChIKeyJPNOKHYZPYSUGH-IINYFYTJSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 10402966
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10663685
3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 21959117
methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747322
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067582
(1R,5S)-methyl 8-(2-acetamidoethylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068093
8-Allyl-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44293444
methyl (2S,3S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 49863727
methyl (1R,2S,3S,5S)-8-[(E)-4-fluorobut-2-enyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 57391710
methyl (1R,2S,3S,5S)-8-(2-fluoroethyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 57395127
(1R,5S)-methyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11507148
(1S,5R)-3-(3-fluoro-4-phenyl-phenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylic acid methyl ester
CID 44143862

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 42628161) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is JPNOKHYZPYSUGH-IINYFYTJSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)12(8-10)11-5-3-9(17)7-13(11)18/h3,5,7,10,14H,4,6,8H2,1-2H3/t10-,14+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 42628161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).