tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate

C15H21NO5 — CID 91615123

IUPACtert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate
SMILESCC1C2CCC1c1c2c(O)n(OC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C15H21NO5/c1-7-8-5-6-9(7)11-10(8)12(17)16(13(11)18)21-14(19)20-15(2,3)4/h7-9,17-18H,5-6H2,1-4H3
InChIKeyUNKPKSFVWGPKKD-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate

tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate (PubChem CID 91615123) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate
PubChem CID91615123
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate
SMILESCC1C2CCC1c1c2c(O)n(OC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C15H21NO5/c1-7-8-5-6-9(7)11-10(8)12(17)16(13(11)18)21-14(19)20-15(2,3)4/h7-9,17-18H,5-6H2,1-4H3
InChIKeyUNKPKSFVWGPKKD-UHFFFAOYSA-N
XLogP2.87
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate?
The IUPAC name of tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate (CID 91615123) is tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate.
What is the SMILES notation for tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate?
The canonical SMILES for tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate is CC1C2CCC1c1c2c(O)n(OC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate?
The InChIKey is UNKPKSFVWGPKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-7-8-5-6-9(7)11-10(8)12(17)16(13(11)18)21-14(19)20-15(2,3)4/h7-9,17-18H,5-6H2,1-4H3.
What are the key properties of tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate?
tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate has a molecular weight of 295.33 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3,5-dihydroxy-10-methyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) carbonate is sourced from PubChem (CID 91615123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).