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

C9H8F2N2O2 — CID 118971787

IUPAC(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C9H8F2N2O2/c1-13-7-5(6(12-13)8(14)15)3-2-4(3)9(7,10)11/h3-4H,2H2,1H3,(H,14,15)/t3-,4+/m0/s1
InChIKeyRLIWLZBDMGSBAU-IUYQGCFVSA-N
MW214.17 g/mol
LogP1.33
Rot. Bonds1

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

(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid (PubChem CID 118971787) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
PubChem CID118971787
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Name(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C9H8F2N2O2/c1-13-7-5(6(12-13)8(14)15)3-2-4(3)9(7,10)11/h3-4H,2H2,1H3,(H,14,15)/t3-,4+/m0/s1
InChIKeyRLIWLZBDMGSBAU-IUYQGCFVSA-N
XLogP1.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 15008414
1-Methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 24271319
1-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 24271363
3-Cyclopropyl-1-methyl-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 58542578
1-Ethyl-6,6-difluoro-4,5,6,7-tetrahydro-1h-indazole-3-carboxylic acid
CID 58559026
6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid
CID 67440817
(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 90385285
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
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
(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 90385813
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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The IUPAC name of (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) is (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid.
What is the SMILES notation for (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The canonical SMILES for (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is Cn1nc(C(=O)O)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
The InChIKey is RLIWLZBDMGSBAU-IUYQGCFVSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c1-13-7-5(6(12-13)8(14)15)3-2-4(3)9(7,10)11/h3-4H,2H2,1H3,(H,14,15)/t3-,4+/m0/s1.
What are the key properties of (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid?
(2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid has a molecular weight of 214.17 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid is sourced from PubChem (CID 118971787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).