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

C12H12F2N2O4 — CID 146597772

IUPAC2-[(2R,4S)-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]1C[C@@H]1C2(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+/m1/s1
InChIKeyIWOWWRXSXBWGOR-RITPCOANSA-N
MW286.23 g/mol
LogP1.35
Rot. Bonds4

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

2-[(2R,4S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (PubChem CID 146597772) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[(2R,4S)-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-[(2R,4S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
PubChem CID146597772
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2-[(2R,4S)-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]1C[C@@H]1C2(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+/m1/s1
InChIKeyIWOWWRXSXBWGOR-RITPCOANSA-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-[(2R,4S)-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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Launch Full Analysis

Related Compounds

2-[(2R,3S,4S)-9-ethoxycarbonyl-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 167307410
2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 90281289
ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 121291967
2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
CID 146597722
(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 118971787
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl (2S,4R)-7-(2-methoxy-2-oxoethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 121290015
2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
CID 82590583
ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
CID 141253426
2-[5,5-difluoro-3-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 155337329
ethyl 5-amino-4-(azetidin-3-yl)-1-propylpyrazole-3-carboxylate
CID 165476890
1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
CID 58646658

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-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-[(2R,4S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid (CID 146597772) is 2-[(2R,4S)-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-[(2R,4S)-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-[(2R,4S)-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]1C[C@@H]1C2(F)F.
What is the InChIKey of 2-[(2R,4S)-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-RITPCOANSA-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+/m1/s1.
What are the key properties of 2-[(2R,4S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid?
2-[(2R,4S)-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-[(2R,4S)-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 146597772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).