dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate

C11H18N2O6 — CID 90845318

IUPACdimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate
SMILESCOC(=O)C1COCN2CN1COCC2C(=O)OC
InChIInChI=1S/C11H18N2O6/c1-16-10(14)8-3-18-7-13-5-12(8)6-19-4-9(13)11(15)17-2/h8-9H,3-7H2,1-2H3
InChIKeyKKKXYYBONVULDR-UHFFFAOYSA-N
MW274.27 g/mol
LogP-1.39
Rot. Bonds2

About dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate

dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate (PubChem CID 90845318) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate
PubChem CID90845318
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Namedimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate
SMILESCOC(=O)C1COCN2CN1COCC2C(=O)OC
InChIInChI=1S/C11H18N2O6/c1-16-10(14)8-3-18-7-13-5-12(8)6-19-4-9(13)11(15)17-2/h8-9H,3-7H2,1-2H3
InChIKeyKKKXYYBONVULDR-UHFFFAOYSA-N
XLogP-1.39
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate with MolForge

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Related Compounds

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CID 10701946
ethane;methyl 4-methylmorpholine-3-carboxylate
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methyl 3-(2-hydroxy-3,3-dimethylpentanoyl)-1,3-oxazolidine-4-carboxylate
CID 141015513
methyl 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-4-carboxylate
CID 170423315
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
methyl 4-(2,2-dimethylpropanoyl)morpholine-3-carboxylate
CID 104774844
methyl 4-(2,2-difluoroacetyl)morpholine-3-carboxylate
CID 103514384
methyl 1-methoxyazetidine-2-carboxylate
CID 559283
dimethyl (2R,4S)-2-propan-2-yl-1,3-oxazolidine-3,4-dicarboxylate
CID 68860687
methyl 4-(2,3-dimethylbutanoyl)morpholine-3-carboxylate
CID 115670189
methyl 4-(3-methylbut-2-enyl)morpholine-3-carboxylate
CID 115670618
methyl 4-(4-hydroxybutyl)morpholine-3-carboxylate
CID 115670600

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate?
The IUPAC name of dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate (CID 90845318) is dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate.
What is the SMILES notation for dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate?
The canonical SMILES for dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate is COC(=O)C1COCN2CN1COCC2C(=O)OC.
What is the InChIKey of dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate?
The InChIKey is KKKXYYBONVULDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6/c1-16-10(14)8-3-18-7-13-5-12(8)6-19-4-9(13)11(15)17-2/h8-9H,3-7H2,1-2H3.
What are the key properties of dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate?
dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate has a molecular weight of 274.27 g/mol, XLogP of -1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,8-dioxa-1,6-diazabicyclo[4.4.1]undecane-5,10-dicarboxylate is sourced from PubChem (CID 90845318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).