ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate

C12H22N2O2 — CID 105366232

IUPACethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate
SMILESCCOC(=O)CC1(NC)CCN2CCC1C2
InChIInChI=1S/C12H22N2O2/c1-3-16-11(15)8-12(13-2)5-7-14-6-4-10(12)9-14/h10,13H,3-9H2,1-2H3
InChIKeyFSTRPKCSZTVVHK-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.62
Rot. Bonds4

About ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate

ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate (PubChem CID 105366232) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate
PubChem CID105366232
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate
SMILESCCOC(=O)CC1(NC)CCN2CCC1C2
InChIInChI=1S/C12H22N2O2/c1-3-16-11(15)8-12(13-2)5-7-14-6-4-10(12)9-14/h10,13H,3-9H2,1-2H3
InChIKeyFSTRPKCSZTVVHK-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
CID 105366095
ethyl 2-[2,3-dimethyl-1-(methylamino)cyclohexyl]acetate
CID 65236956
ethyl 2-[1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]acetate
CID 82856390
methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105441158
ethyl 2-fluoro-2-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)acetate
CID 105366099
ethyl 2-[1-cyclopropyl-3-(methylamino)pyrrolidin-3-yl]acetate
CID 65236737
ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365412
ethyl 2-[4,4-dimethyl-1-(methylamino)cyclohexyl]acetate
CID 65236678
[4-(cyclopropylmethylamino)-1-azabicyclo[3.2.1]octan-4-yl]methanol
CID 105366063
ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365414
4-amino-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105434470
methyl 4-hydroxy-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105441572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate?
The IUPAC name of ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate (CID 105366232) is ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate is CCOC(=O)CC1(NC)CCN2CCC1C2.
What is the InChIKey of ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate?
The InChIKey is FSTRPKCSZTVVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-16-11(15)8-12(13-2)5-7-14-6-4-10(12)9-14/h10,13H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate?
ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate has a molecular weight of 226.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate is sourced from PubChem (CID 105366232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).