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

C16H17F2NO2 — CID 11426370

IUPACmethyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc(F)cc(F)c2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C16H17F2NO2/c1-19-12-3-4-14(19)15(16(20)21-2)13(8-12)9-5-10(17)7-11(18)6-9/h5-7,12,14H,3-4,8H2,1-2H3/t12-,14+/m0/s1
InChIKeyYRCJWIPSSCQIOT-GXTWGEPZSA-N
MW293.31 g/mol
LogP2.76
Rot. Bonds2

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

methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 11426370) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID11426370
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Namemethyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc(F)cc(F)c2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C16H17F2NO2/c1-19-12-3-4-14(19)15(16(20)21-2)13(8-12)9-5-10(17)7-11(18)6-9/h5-7,12,14H,3-4,8H2,1-2H3/t12-,14+/m0/s1
InChIKeyYRCJWIPSSCQIOT-GXTWGEPZSA-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-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 11426370) is methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc(F)cc(F)c2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YRCJWIPSSCQIOT-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-19-12-3-4-14(19)15(16(20)21-2)13(8-12)9-5-10(17)7-11(18)6-9/h5-7,12,14H,3-4,8H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(3,5-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-(3,5-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11426370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).