tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate

C17H24N2O3 — CID 68807074

IUPACtert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate
SMILESCn1ccc2c(c1=O)CC1CC2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-9-11-7-12(10-19)13-5-6-18(4)15(20)14(13)8-11/h5-6,11-12H,7-10H2,1-4H3
InChIKeyHLRBNAGHGBJJDL-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.28
Rot. Bonds

About tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate

tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate (PubChem CID 68807074) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate
PubChem CID68807074
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate
SMILESCn1ccc2c(c1=O)CC1CC2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-9-11-7-12(10-19)13-5-6-18(4)15(20)14(13)8-11/h5-6,11-12H,7-10H2,1-4H3
InChIKeyHLRBNAGHGBJJDL-UHFFFAOYSA-N
XLogP2.28
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
(1R)-5-methyl-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one
CID 11275735
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646843
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
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 (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
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 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646578
tert-butyl (1S,5S)-8-oxo-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 74788389
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate (CID 68807074) is tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate is Cn1ccc2c(c1=O)CC1CC2CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate?
The InChIKey is HLRBNAGHGBJJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-9-11-7-12(10-19)13-5-6-18(4)15(20)14(13)8-11/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate?
tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate is sourced from PubChem (CID 68807074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).