ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate

C11H12F2N2O2 — CID 118971780

IUPACethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C11H12F2N2O2/c1-3-17-10(16)8-7-5-4-6(5)11(12,13)9(7)15(2)14-8/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyCNDONEHIDMRXAS-NTSWFWBYSA-N
MW242.22 g/mol
LogP1.81
Rot. Bonds2

About ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate

ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (PubChem CID 118971780) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
PubChem CID118971780
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Nameethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C11H12F2N2O2/c1-3-17-10(16)8-7-5-4-6(5)11(12,13)9(7)15(2)14-8/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyCNDONEHIDMRXAS-NTSWFWBYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-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 ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The IUPAC name of ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (CID 118971780) is ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The canonical SMILES for ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is CCOC(=O)c1nn(C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The InChIKey is CNDONEHIDMRXAS-NTSWFWBYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-3-17-10(16)8-7-5-4-6(5)11(12,13)9(7)15(2)14-8/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate has a molecular weight of 242.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is sourced from PubChem (CID 118971780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).