tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate

C14H20N4O3 — CID 177169278

IUPACtert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
SMILESCc1cnn2c1C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C14H20N4O3/c1-8-5-15-18-10-7-17(13(20)21-14(2,3)4)6-9(10)16-12(19)11(8)18/h5,9-10H,6-7H2,1-4H3,(H,16,19)/t9-,10+/m1/s1
InChIKeyIWSNQXZAIQRHBJ-ZJUUUORDSA-N
MW292.34 g/mol
LogP1.10
Rot. Bonds

About tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate

tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate (PubChem CID 177169278) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
PubChem CID177169278
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Nametert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
SMILESCc1cnn2c1C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C14H20N4O3/c1-8-5-15-18-10-7-17(13(20)21-14(2,3)4)6-9(10)16-12(19)11(8)18/h5,9-10H,6-7H2,1-4H3,(H,16,19)/t9-,10+/m1/s1
InChIKeyIWSNQXZAIQRHBJ-ZJUUUORDSA-N
XLogP1.10
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-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

ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
CID 169255055
tert-butyl (4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846216
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169078814
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 163286603
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766
tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69055020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate (CID 177169278) is tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate is Cc1cnn2c1C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The InChIKey is IWSNQXZAIQRHBJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-8-5-15-18-10-7-17(13(20)21-14(2,3)4)6-9(10)16-12(19)11(8)18/h5,9-10H,6-7H2,1-4H3,(H,16,19)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-10-methyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate is sourced from PubChem (CID 177169278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).