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

C10H10F2N2O2 — CID 90385842

IUPACethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C10H10F2N2O2/c1-2-16-9(15)7-6-4-3-5(4)10(11,12)8(6)14-13-7/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1
InChIKeyYOVXIVUTDCGIKB-CRCLSJGQSA-N
MW228.20 g/mol
LogP1.80
Rot. Bonds2

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

ethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (PubChem CID 90385842) has the molecular formula C10H10F2N2O2 and a molecular weight of 228.20 g/mol. Its IUPAC name is ethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
PubChem CID90385842
Molecular FormulaC10H10F2N2O2
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Nameethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C10H10F2N2O2/c1-2-16-9(15)7-6-4-3-5(4)10(11,12)8(6)14-13-7/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1
InChIKeyYOVXIVUTDCGIKB-CRCLSJGQSA-N
XLogP1.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-5,5-difluoro-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-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (CID 90385842) is ethyl (2S,4R)-5,5-difluoro-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-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The canonical SMILES for ethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is CCOC(=O)c1n[nH]c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of ethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The InChIKey is YOVXIVUTDCGIKB-CRCLSJGQSA-N. The full InChI is InChI=1S/C10H10F2N2O2/c1-2-16-9(15)7-6-4-3-5(4)10(11,12)8(6)14-13-7/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1.
What are the key properties of ethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
ethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate has a molecular weight of 228.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is sourced from PubChem (CID 90385842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).