[3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate

C17H27NO7 — CID 58899543

IUPAC[3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCC1(COC(=O)OC(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C17H27NO7/c1-11(2)24-15(20)22-9-17(10-23-16(21)25-12(3)4)14(19)13-5-7-18(17)8-6-13/h11-13H,5-10H2,1-4H3
InChIKeySORWUMPWLXKHTM-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.14
Rot. Bonds6

About [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate

[3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate (PubChem CID 58899543) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate
PubChem CID58899543
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name[3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCC1(COC(=O)OC(C)C)C(=O)C2CCN1CC2
InChIInChI=1S/C17H27NO7/c1-11(2)24-15(20)22-9-17(10-23-16(21)25-12(3)4)14(19)13-5-7-18(17)8-6-13/h11-13H,5-10H2,1-4H3
InChIKeySORWUMPWLXKHTM-UHFFFAOYSA-N
XLogP2.14
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate?
The IUPAC name of [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate (CID 58899543) is [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate.
What is the SMILES notation for [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate?
The canonical SMILES for [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate is CC(C)OC(=O)OCC1(COC(=O)OC(C)C)C(=O)C2CCN1CC2.
What is the InChIKey of [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate?
The InChIKey is SORWUMPWLXKHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7/c1-11(2)24-15(20)22-9-17(10-23-16(21)25-12(3)4)14(19)13-5-7-18(17)8-6-13/h11-13H,5-10H2,1-4H3.
What are the key properties of [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate?
[3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate has a molecular weight of 357.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 58899543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).