[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate

C28H39N3O7 — CID 175799342

IUPAC[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate
SMILESCOC[C@@]1(COCc2ccc(NC(=O)OC[C@]3(COC)C(=O)C4CCN3CC4)cc2)C(=O)C2CCN1CC2
InChIInChI=1S/C28H39N3O7/c1-35-16-27(24(32)21-7-11-30(27)12-8-21)18-37-15-20-3-5-23(6-4-20)29-26(34)38-19-28(17-36-2)25(33)22-9-13-31(28)14-10-22/h3-6,21-22H,7-19H2,1-2H3,(H,29,34)/t27-,28-/m1/s1
InChIKeyHBQGSCNKFGQMEM-VSGBNLITSA-N
MW529.63 g/mol
LogP2.11
Rot. Bonds11

About [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate

[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate (PubChem CID 175799342) has the molecular formula C28H39N3O7 and a molecular weight of 529.63 g/mol. Its IUPAC name is [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate
PubChem CID175799342
Molecular FormulaC28H39N3O7
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Name[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate
SMILESCOC[C@@]1(COCc2ccc(NC(=O)OC[C@]3(COC)C(=O)C4CCN3CC4)cc2)C(=O)C2CCN1CC2
InChIInChI=1S/C28H39N3O7/c1-35-16-27(24(32)21-7-11-30(27)12-8-21)18-37-15-20-3-5-23(6-4-20)29-26(34)38-19-28(17-36-2)25(33)22-9-13-31(28)14-10-22/h3-6,21-22H,7-19H2,1-2H3,(H,29,34)/t27-,28-/m1/s1
InChIKeyHBQGSCNKFGQMEM-VSGBNLITSA-N
XLogP2.11
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate?
The IUPAC name of [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate (CID 175799342) is [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate.
What is the SMILES notation for [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate?
The canonical SMILES for [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate is COC[C@@]1(COCc2ccc(NC(=O)OC[C@]3(COC)C(=O)C4CCN3CC4)cc2)C(=O)C2CCN1CC2.
What is the InChIKey of [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate?
The InChIKey is HBQGSCNKFGQMEM-VSGBNLITSA-N. The full InChI is InChI=1S/C28H39N3O7/c1-35-16-27(24(32)21-7-11-30(27)12-8-21)18-37-15-20-3-5-23(6-4-20)29-26(34)38-19-28(17-36-2)25(33)22-9-13-31(28)14-10-22/h3-6,21-22H,7-19H2,1-2H3,(H,29,34)/t27-,28-/m1/s1.
What are the key properties of [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate?
[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate has a molecular weight of 529.63 g/mol, XLogP of 2.11, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[4-[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxymethyl]phenyl]carbamate is sourced from PubChem (CID 175799342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).