tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate

C18H25NO3S — CID 15635271

IUPACtert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CSCCC1N(Cc1ccccc1)O2
InChIInChI=1S/C18H25NO3S/c1-18(2,3)21-17(20)16-14-9-10-23-12-15(16)22-19(14)11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3
InChIKeyGGVFNAFBWUXDEJ-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 15635271) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID15635271
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nametert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CSCCC1N(Cc1ccccc1)O2
InChIInChI=1S/C18H25NO3S/c1-18(2,3)21-17(20)16-14-9-10-23-12-15(16)22-19(14)11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3
InChIKeyGGVFNAFBWUXDEJ-UHFFFAOYSA-N
XLogP3.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate (CID 15635271) is tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate is CC(C)(C)OC(=O)C1C2CSCCC1N(Cc1ccccc1)O2.
What is the InChIKey of tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is GGVFNAFBWUXDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-18(2,3)21-17(20)16-14-9-10-23-12-15(16)22-19(14)11-13-7-5-4-6-8-13/h4-8,14-16H,9-12H2,1-3H3.
What are the key properties of tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate?
tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 15635271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).