methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride

C10H18ClNO2 — CID 67216420

IUPACmethyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
SMILESCOC(=O)C12CCC(N)(CC1)CC2.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9;/h2-7,11H2,1H3;1H
InChIKeyPLYVYQNMLHQMCW-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.63
Rot. Bonds1

About methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride

methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride (PubChem CID 67216420) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
PubChem CID67216420
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Namemethyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
SMILESCOC(=O)C12CCC(N)(CC1)CC2.Cl
InChIInChI=1S/C10H17NO2.ClH/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9;/h2-7,11H2,1H3;1H
InChIKeyPLYVYQNMLHQMCW-UHFFFAOYSA-N
XLogP1.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride (CID 67216420) is methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride is COC(=O)C12CCC(N)(CC1)CC2.Cl.
What is the InChIKey of methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride?
The InChIKey is PLYVYQNMLHQMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH/c1-13-8(12)9-2-5-10(11,6-3-9)7-4-9;/h2-7,11H2,1H3;1H.
What are the key properties of methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride?
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride has a molecular weight of 219.71 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride is sourced from PubChem (CID 67216420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).