tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

C16H17NO4S — CID 2461500

IUPACtert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESCC(C)(C)OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C16H17NO4S/c1-16(2,3)21-14(18)10-17-12-8-4-6-11-7-5-9-13(15(11)12)22(17,19)20/h4-9H,10H2,1-3H3
InChIKeyNDCCNBLRJJCVCJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.69
Rot. Bonds2

About tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate

tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (PubChem CID 2461500) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
PubChem CID2461500
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nametert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
SMILESCC(C)(C)OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C16H17NO4S/c1-16(2,3)21-14(18)10-17-12-8-4-6-11-7-5-9-13(15(11)12)22(17,19)20/h4-9H,10H2,1-3H3
InChIKeyNDCCNBLRJJCVCJ-UHFFFAOYSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The IUPAC name of tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate (CID 2461500) is tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is CC(C)(C)OC(=O)CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
The InChIKey is NDCCNBLRJJCVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-16(2,3)21-14(18)10-17-12-8-4-6-11-7-5-9-13(15(11)12)22(17,19)20/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate?
tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate has a molecular weight of 319.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate is sourced from PubChem (CID 2461500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).