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

C13H14F2N2O4 — CID 167307410

IUPAC2-[(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
SMILESCCOC(=O)c1nn(CC(=O)O)c2c1[C@@H]1[C@H](C)[C@@H]1C2(F)F
InChIInChI=1S/C13H14F2N2O4/c1-3-21-12(20)10-8-7-5(2)9(7)13(14,15)11(8)17(16-10)4-6(18)19/h5,7,9H,3-4H2,1-2H3,(H,18,19)/t5-,7-,9-/m0/s1
InChIKeyPFSKBTYNQQXZCB-GCHGDONOSA-N
MW300.26 g/mol
LogP1.60
Rot. Bonds4

About 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

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 (PubChem CID 167307410) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167307410
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name2-[(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
SMILESCCOC(=O)c1nn(CC(=O)O)c2c1[C@@H]1[C@H](C)[C@@H]1C2(F)F
InChIInChI=1S/C13H14F2N2O4/c1-3-21-12(20)10-8-7-5(2)9(7)13(14,15)11(8)17(16-10)4-6(18)19/h5,7,9H,3-4H2,1-2H3,(H,18,19)/t5-,7-,9-/m0/s1
InChIKeyPFSKBTYNQQXZCB-GCHGDONOSA-N
XLogP1.60
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-[(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
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 (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 121291967
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
CID 146597722
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
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
ethyl 5-amino-4-(azetidin-3-yl)-1-propylpyrazole-3-carboxylate
CID 165476890
ethyl 1-(2-methoxy-2-oxoethyl)-6-oxocyclopenta[d]pyrazole-3-carboxylate
CID 144693659
1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
CID 58646658
ethyl 5-amino-4-methyl-1-propylpyrazole-3-carboxylate
CID 165463383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nn(CC(=O)O)c2c1[C@@H]1[C@H](C)[C@@H]1C2(F)F.
What is the InChIKey of 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?
The InChIKey is PFSKBTYNQQXZCB-GCHGDONOSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-3-21-12(20)10-8-7-5(2)9(7)13(14,15)11(8)17(16-10)4-6(18)19/h5,7,9H,3-4H2,1-2H3,(H,18,19)/t5-,7-,9-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 300.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167307410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).