methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate

C8H13NO2 — CID 131539377

IUPACmethyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate
SMILESCOC(=O)CC12CNC(C1)C2
InChIInChI=1S/C8H13NO2/c1-11-7(10)4-8-2-6(3-8)9-5-8/h6,9H,2-5H2,1H3
InChIKeyKLBAPMXKCJNMOR-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.30
Rot. Bonds2

About methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate

methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate (PubChem CID 131539377) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate
PubChem CID131539377
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate
SMILESCOC(=O)CC12CNC(C1)C2
InChIInChI=1S/C8H13NO2/c1-11-7(10)4-8-2-6(3-8)9-5-8/h6,9H,2-5H2,1H3
InChIKeyKLBAPMXKCJNMOR-UHFFFAOYSA-N
XLogP0.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-(5,5-dimethylpyrrolidin-3-yl)acetate
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methyl 2-(3-aminopyrrolidin-3-yl)acetate
CID 115012363
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 2-(1-hydroxycyclobutyl)acetate
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CID 59620516

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate?
The IUPAC name of methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate (CID 131539377) is methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate.
What is the SMILES notation for methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate?
The canonical SMILES for methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate is COC(=O)CC12CNC(C1)C2.
What is the InChIKey of methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate?
The InChIKey is KLBAPMXKCJNMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-7(10)4-8-2-6(3-8)9-5-8/h6,9H,2-5H2,1H3.
What are the key properties of methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate?
methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate has a molecular weight of 155.20 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azabicyclo[2.1.1]hexan-4-yl)acetate is sourced from PubChem (CID 131539377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).