2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

C12H12F2N2O4 — CID 90385795

IUPAC2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESCCOC(=O)c1nn(CC(=O)O)c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C12H12F2N2O4/c1-2-20-11(19)9-8-5-3-6(5)12(13,14)10(8)16(15-9)4-7(17)18/h5-6H,2-4H2,1H3,(H,17,18)/t5-,6?/m0/s1
InChIKeyIWOWWRXSXBWGOR-ZBHICJROSA-N
MW286.23 g/mol
LogP1.35
Rot. Bonds4

About 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid

2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 90385795) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
PubChem CID90385795
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
SMILESCCOC(=O)c1nn(CC(=O)O)c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C12H12F2N2O4/c1-2-20-11(19)9-8-5-3-6(5)12(13,14)10(8)16(15-9)4-7(17)18/h5-6H,2-4H2,1H3,(H,17,18)/t5-,6?/m0/s1
InChIKeyIWOWWRXSXBWGOR-ZBHICJROSA-N
XLogP1.35
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-(5-oxo-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186946
(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
CID 23020122
ethyl 3-cyclopropyl-1-methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 58542524
Ethyl 4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-5-carboxylate
CID 67778366
Ethyl 2-[9-(difluoromethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
CID 71204580
Ethyl 2-(3-(difluoromethyl)-5-oxo-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71204584
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
5,5-Difluoro-7-(2-methoxy-2-oxoethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 117628195
sodium;2-[(2S,4R)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
CID 117628281
2-[(2S,4R)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 117628282
ethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 118967312
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The IUPAC name of 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 90385795) is 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The canonical SMILES for 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is CCOC(=O)c1nn(CC(=O)O)c2c1[C@H]1CC1C2(F)F.
What is the InChIKey of 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
The InChIKey is IWOWWRXSXBWGOR-ZBHICJROSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-2-20-11(19)9-8-5-3-6(5)12(13,14)10(8)16(15-9)4-7(17)18/h5-6H,2-4H2,1H3,(H,17,18)/t5-,6?/m0/s1.
What are the key properties of 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid has a molecular weight of 286.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid is sourced from PubChem (CID 90385795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).