tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate

C20H30N4O5S — CID 175129395

IUPACtert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2Cc3cccc(N4CCOCC4)c3NS2(=O)=O)C1
InChIInChI=1S/C20H30N4O5S/c1-20(2,3)29-19(25)23-8-7-16(14-23)24-13-15-5-4-6-17(18(15)21-30(24,26)27)22-9-11-28-12-10-22/h4-6,16,21H,7-14H2,1-3H3
InChIKeyLRCOSADTMGXNSN-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 175129395) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate
PubChem CID175129395
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Nametert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2Cc3cccc(N4CCOCC4)c3NS2(=O)=O)C1
InChIInChI=1S/C20H30N4O5S/c1-20(2,3)29-19(25)23-8-7-16(14-23)24-13-15-5-4-6-17(18(15)21-30(24,26)27)22-9-11-28-12-10-22/h4-6,16,21H,7-14H2,1-3H3
InChIKeyLRCOSADTMGXNSN-UHFFFAOYSA-N
XLogP2.00
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[7-(1-methylpyrazol-4-yl)-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl]pyrrolidine-1-carboxylate
CID 175124655
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
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tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
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CID 67001664
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CID 67472855
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CID 124567123
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 69036485
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
tert-butyl 3-(2-methyl-6-oxo-4,7-dihydropyrazolo[3,4-d]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 166058415
tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate (CID 175129395) is tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2Cc3cccc(N4CCOCC4)c3NS2(=O)=O)C1.
What is the InChIKey of tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is LRCOSADTMGXNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-20(2,3)29-19(25)23-8-7-16(14-23)24-13-15-5-4-6-17(18(15)21-30(24,26)27)22-9-11-28-12-10-22/h4-6,16,21H,7-14H2,1-3H3.
What are the key properties of tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-morpholin-4-yl-2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175129395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).