[2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate

C11H17N3O5 — CID 58899585

IUPAC[2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate
SMILESNC(=O)OCC1(COC(N)=O)C(=O)C2CCN1CC2
InChIInChI=1S/C11H17N3O5/c12-9(16)18-5-11(6-19-10(13)17)8(15)7-1-3-14(11)4-2-7/h7H,1-6H2,(H2,12,16)(H2,13,17)
InChIKeyMPFFEWDWDJCQDX-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.79
Rot. Bonds4

About [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate

[2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate (PubChem CID 58899585) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate.

Molecular Properties

Compound Name[2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate
PubChem CID58899585
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name[2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate
SMILESNC(=O)OCC1(COC(N)=O)C(=O)C2CCN1CC2
InChIInChI=1S/C11H17N3O5/c12-9(16)18-5-11(6-19-10(13)17)8(15)7-1-3-14(11)4-2-7/h7H,1-6H2,(H2,12,16)(H2,13,17)
InChIKeyMPFFEWDWDJCQDX-UHFFFAOYSA-N
XLogP-0.79
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-acetate
CID 11448586
[2-(dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl N,N-dimethylcarbamate
CID 58899542
[3-Oxo-2-(propan-2-yloxycarbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propan-2-yl carbonate
CID 58899543
[2-(Butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate
CID 58899544
[2-(2-Methylpropoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropyl carbonate
CID 58899548
[2-(Methoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl methyl carbonate
CID 58899555
[3-Oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate
CID 58899557
(3'-Oxo-1-azabicyclo[2.2.2]oct-2'-ylidene)bis(methylene)-2-methylpropanoate
CID 58899560
[3-Oxo-2-(propanoyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl propanoate
CID 58899567
[2-(Dimethylcarbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 2-methylpropanoate
CID 58899570
[2-(Ethoxycarbonyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl ethyl carbonate
CID 58899571
[2-(Methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
CID 58899577

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate?
The IUPAC name of [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate (CID 58899585) is [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate.
What is the SMILES notation for [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate?
The canonical SMILES for [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate is NC(=O)OCC1(COC(N)=O)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate?
The InChIKey is MPFFEWDWDJCQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5/c12-9(16)18-5-11(6-19-10(13)17)8(15)7-1-3-14(11)4-2-7/h7H,1-6H2,(H2,12,16)(H2,13,17).
What are the key properties of [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate?
[2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate has a molecular weight of 271.27 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl carbamate is sourced from PubChem (CID 58899585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).