tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate

C13H20N2O4 — CID 164943366

IUPACtert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1COC(=O)N1C2
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(17)15-8-4-5-9(15)10-7-18-11(16)14(10)6-8/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyWQUFTSGSBCIITG-KXUCPTDWSA-N
MW268.31 g/mol
LogP1.59
Rot. Bonds

About tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate

tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate (PubChem CID 164943366) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate
PubChem CID164943366
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1COC(=O)N1C2
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(17)15-8-4-5-9(15)10-7-18-11(16)14(10)6-8/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyWQUFTSGSBCIITG-KXUCPTDWSA-N
XLogP1.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate with MolForge

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Related Compounds

tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169315237
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate
CID 11129950
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
8-O-tert-butyl 2-O-ethyl 3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155921106
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate
CID 10356949

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate?
The IUPAC name of tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate (CID 164943366) is tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1COC(=O)N1C2.
What is the InChIKey of tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate?
The InChIKey is WQUFTSGSBCIITG-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)19-12(17)15-8-4-5-9(15)10-7-18-11(16)14(10)6-8/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate?
tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate is sourced from PubChem (CID 164943366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).