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

C13H14F2N2O4 — CID 90385715

IUPACethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)OC)c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C13H14F2N2O4/c1-3-21-12(19)10-9-6-4-7(6)13(14,15)11(9)17(16-10)5-8(18)20-2/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyYACBZEHOSRZKFD-PKPIPKONSA-N
MW300.26 g/mol
LogP1.44
Rot. Bonds4

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

ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (PubChem CID 90385715) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
PubChem CID90385715
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Nameethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)OC)c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C13H14F2N2O4/c1-3-21-12(19)10-9-6-4-7(6)13(14,15)11(9)17(16-10)5-8(18)20-2/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyYACBZEHOSRZKFD-PKPIPKONSA-N
XLogP1.44
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The IUPAC name of ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (CID 90385715) is ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.
What is the SMILES notation for ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The canonical SMILES for ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is CCOC(=O)c1nn(CC(=O)OC)c2c1[C@H]1CC1C2(F)F.
What is the InChIKey of ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The InChIKey is YACBZEHOSRZKFD-PKPIPKONSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-3-21-12(19)10-9-6-4-7(6)13(14,15)11(9)17(16-10)5-8(18)20-2/h6-7H,3-5H2,1-2H3/t6-,7?/m0/s1.
What are the key properties of ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate has a molecular weight of 300.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5,5-difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is sourced from PubChem (CID 90385715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).