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

C14H18F2N2O2 — CID 118967312

IUPACethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C14H18F2N2O2/c1-5-20-12(19)10-9-7-6-8(7)14(15,16)11(9)18(17-10)13(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyWZPCTKMVXFRNGQ-JGVFFNPUSA-N
MW284.31 g/mol
LogP3.02
Rot. Bonds2

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

ethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (PubChem CID 118967312) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
PubChem CID118967312
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F
InChIInChI=1S/C14H18F2N2O2/c1-5-20-12(19)10-9-7-6-8(7)14(15,16)11(9)18(17-10)13(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyWZPCTKMVXFRNGQ-JGVFFNPUSA-N
XLogP3.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4,4-difluoro-3-methylbut-3-enyl) 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
CID 23020122
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 (2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 90385287
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
ethyl (2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 90385842
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)-5,5-difluoro-7-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 118971780
(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
(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 121289998

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-7-tert-butyl-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)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (CID 118967312) is ethyl (2S,4R)-7-tert-butyl-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)-7-tert-butyl-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)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c2c1[C@H]1C[C@H]1C2(F)F.
What is the InChIKey of ethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
The InChIKey is WZPCTKMVXFRNGQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-5-20-12(19)10-9-7-6-8(7)14(15,16)11(9)18(17-10)13(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of ethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?
ethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is sourced from PubChem (CID 118967312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).