tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate

C15H21N3O3S — CID 156777092

IUPACtert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)C[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H21N3O3S/c1-15(2,3)21-14(20)18-7-8-5-9-11(10(18)6-8)16-13(22-4)17-12(9)19/h8,10H,5-7H2,1-4H3,(H,16,17,19)/t8-,10-/m0/s1
InChIKeyWOYDJKHJHFSWPR-WPRPVWTQSA-N
MW323.42 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate

tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate (PubChem CID 156777092) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate
PubChem CID156777092
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nametert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)C[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H21N3O3S/c1-15(2,3)21-14(20)18-7-8-5-9-11(10(18)6-8)16-13(22-4)17-12(9)19/h8,10H,5-7H2,1-4H3,(H,16,17,19)/t8-,10-/m0/s1
InChIKeyWOYDJKHJHFSWPR-WPRPVWTQSA-N
XLogP2.35
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98119975
tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 97009666
tert-butyl (3S)-3-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxylate
CID 137137137
tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 78318392
ditert-butyl 2-methylsulfanyl-4-oxo-3,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepine-5,8-dicarboxylate
CID 156777105
tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate
CID 170726383
tert-butyl 6-oxo-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 138754833
tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 10220216
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67209063
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl (1S,2R,5R)-7-methyl-2-trimethylsilyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 15484301

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate?
The IUPAC name of tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate (CID 156777092) is tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate is CSc1nc2c(c(=O)[nH]1)C[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate?
The InChIKey is WOYDJKHJHFSWPR-WPRPVWTQSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-15(2,3)21-14(20)18-7-8-5-9-11(10(18)6-8)16-13(22-4)17-12(9)19/h8,10H,5-7H2,1-4H3,(H,16,17,19)/t8-,10-/m0/s1.
What are the key properties of tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate?
tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate is sourced from PubChem (CID 156777092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).