methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate

C9H16N2O2 — CID 105441158

IUPACmethyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCOC(=O)C1(N)CCN2CCC1C2
InChIInChI=1S/C9H16N2O2/c1-13-8(12)9(10)3-5-11-4-2-7(9)6-11/h7H,2-6,10H2,1H3
InChIKeyHJKOBXBLQXIIEX-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.42
Rot. Bonds1

About methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate

methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 105441158) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate
PubChem CID105441158
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namemethyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCOC(=O)C1(N)CCN2CCC1C2
InChIInChI=1S/C9H16N2O2/c1-13-8(12)9(10)3-5-11-4-2-7(9)6-11/h7H,2-6,10H2,1H3
InChIKeyHJKOBXBLQXIIEX-UHFFFAOYSA-N
XLogP-0.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate (CID 105441158) is methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate is COC(=O)C1(N)CCN2CCC1C2.
What is the InChIKey of methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is HJKOBXBLQXIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-13-8(12)9(10)3-5-11-4-2-7(9)6-11/h7H,2-6,10H2,1H3.
What are the key properties of methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate?
methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 184.24 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-azabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 105441158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).