tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

C17H21F3N2O3 — CID 146646578

IUPACtert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)c1cc(C(F)(F)F)cc(=O)n1C2
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)21-7-10-4-11(9-21)13-5-12(17(18,19)20)6-14(23)22(13)8-10/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyDOZWHPYKGCQIQU-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.22
Rot. Bonds

About tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (PubChem CID 146646578) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
PubChem CID146646578
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Nametert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)c1cc(C(F)(F)F)cc(=O)n1C2
InChIInChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)21-7-10-4-11(9-21)13-5-12(17(18,19)20)6-14(23)22(13)8-10/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyDOZWHPYKGCQIQU-UHFFFAOYSA-N
XLogP3.22
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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

tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646843
tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497009
tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497010
tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497052
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate
CID 6576117
tert-butyl (3R,5S)-3-amino-5-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 99943714
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate
CID 7096470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The IUPAC name of tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (CID 146646578) is tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C1)c1cc(C(F)(F)F)cc(=O)n1C2.
What is the InChIKey of tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The InChIKey is DOZWHPYKGCQIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-16(2,3)25-15(24)21-7-10-4-11(9-21)13-5-12(17(18,19)20)6-14(23)22(13)8-10/h5-6,10-11H,4,7-9H2,1-3H3.
What are the key properties of tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is sourced from PubChem (CID 146646578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).