(1R,5S)-methyl 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
SMILESCN1[C@H]2CC[C@@H]1C(=C(C2)C3=C(C=C(C=C3)F)F)C(=O)OC
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
LogP2.50
Rot. Bonds3

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

(1R,5S)-methyl 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 Name(1R,5S)-methyl 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
SMILESCN1[C@H]2CC[C@@H]1C(=C(C2)C3=C(C=C(C=C3)F)F)C(=O)OC
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
XLogP2.50
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity465

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

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 (1R,5S)-methyl 3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of (1R,5S)-methyl 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 (1R,5S)-methyl 3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for (1R,5S)-methyl 3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CN1[C@H]2CC[C@@H]1C(=C(C2)C3=C(C=C(C=C3)F)F)C(=O)OC.
What is the InChIKey of (1R,5S)-methyl 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 (1R,5S)-methyl 3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
(1R,5S)-methyl 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 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-methyl 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).