tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate

C18H21N3O7S — CID 129057197

IUPACtert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1OC(=O)CN2N=C(c3ccc(S(C)(=O)=O)cc3)C1(C)C2=O
InChIInChI=1S/C18H21N3O7S/c1-17(2,3)27-16(24)21-18(4)14(19-20(15(18)23)10-13(22)28-21)11-6-8-12(9-7-11)29(5,25)26/h6-9H,10H2,1-5H3
InChIKeyCBZODQLRLCVMBU-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.10
Rot. Bonds2

About tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate

tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate (PubChem CID 129057197) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate
PubChem CID129057197
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Nametert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1OC(=O)CN2N=C(c3ccc(S(C)(=O)=O)cc3)C1(C)C2=O
InChIInChI=1S/C18H21N3O7S/c1-17(2,3)27-16(24)21-18(4)14(19-20(15(18)23)10-13(22)28-21)11-6-8-12(9-7-11)29(5,25)26/h6-9H,10H2,1-5H3
InChIKeyCBZODQLRLCVMBU-UHFFFAOYSA-N
XLogP1.10
TPSA122.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
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CID 121483419
tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118537942
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538453
2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid
CID 129057153
tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 56960837
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
4-(4-methylsulfonylphenyl)-3H-furan-2-one
CID 69417140
tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69264341
tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57468354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate?
The IUPAC name of tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate (CID 129057197) is tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate is CC(C)(C)OC(=O)N1OC(=O)CN2N=C(c3ccc(S(C)(=O)=O)cc3)C1(C)C2=O.
What is the InChIKey of tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate?
The InChIKey is CBZODQLRLCVMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-17(2,3)27-16(24)21-18(4)14(19-20(15(18)23)10-13(22)28-21)11-6-8-12(9-7-11)29(5,25)26/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate?
tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-7-(4-methylsulfonylphenyl)-3,9-dioxo-4-oxa-1,5,8-triazabicyclo[4.2.1]non-7-ene-5-carboxylate is sourced from PubChem (CID 129057197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).