2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine

C12H25N3O3 — CID 168906581

IUPAC2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine
SMILESCN(C)C(=O)OCC1CCC2CCCN21.CON
InChIInChI=1S/C11H20N2O2.CH5NO/c1-12(2)11(14)15-8-10-6-5-9-4-3-7-13(9)10;1-3-2/h9-10H,3-8H2,1-2H3;2H2,1H3
InChIKeyCULDFKSENGVYIG-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.82
Rot. Bonds2

About 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine

2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine (PubChem CID 168906581) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine.

Molecular Properties

Compound Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine
PubChem CID168906581
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine
SMILESCN(C)C(=O)OCC1CCC2CCCN21.CON
InChIInChI=1S/C11H20N2O2.CH5NO/c1-12(2)11(14)15-8-10-6-5-9-4-3-7-13(9)10;1-3-2/h9-10H,3-8H2,1-2H3;2H2,1H3
InChIKeyCULDFKSENGVYIG-UHFFFAOYSA-N
XLogP0.82
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate
CID 169000507
2-(dimethylcarbamoyloxymethyl)azetidine-1-carboxylic acid
CID 126643615
4-[2-(methoxymethyl)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 121201487
1-[[(2R)-1-cyclopentylpyrrolidin-2-yl]methyl]-1-methylurea
CID 59286134
cyclobutylmethyl N,N-dimethylcarbamate
CID 142239565
[(3R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methanol
CID 169000645
[(3S,8S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
CID 170374647
cyclohexylmethyl N,N-dimethylcarbamate
CID 12696074
[(2S)-1-piperidin-4-ylpyrrolidin-2-yl]methyl 2,2-dimethylpropanoate
CID 174707492
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate
CID 176968102
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998
1-(4-aminocyclohexyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 79468295

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine?
The IUPAC name of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine (CID 168906581) is 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine.
What is the SMILES notation for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine?
The canonical SMILES for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine is CN(C)C(=O)OCC1CCC2CCCN21.CON.
What is the InChIKey of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine?
The InChIKey is CULDFKSENGVYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.CH5NO/c1-12(2)11(14)15-8-10-6-5-9-4-3-7-13(9)10;1-3-2/h9-10H,3-8H2,1-2H3;2H2,1H3.
What are the key properties of 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine?
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine has a molecular weight of 259.35 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine is sourced from PubChem (CID 168906581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).