1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride

C18H23BrClNO2 — CID 23295014

IUPAC1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride
SMILESCl.O=C(OC1CN2CCC1CC2)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C18H22BrNO2.ClH/c19-15-4-2-14(3-5-15)18(8-1-9-18)17(21)22-16-12-20-10-6-13(16)7-11-20;/h2-5,13,16H,1,6-12H2;1H
InChIKeySLFGUNCIGRDRLT-UHFFFAOYSA-N
MW400.74 g/mol
LogP3.93
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride (PubChem CID 23295014) has the molecular formula C18H23BrClNO2 and a molecular weight of 400.74 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride
PubChem CID23295014
Molecular FormulaC18H23BrClNO2
Molecular Weight400.74 g/mol
Exact Mass399.06
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride
SMILESCl.O=C(OC1CN2CCC1CC2)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C18H22BrNO2.ClH/c19-15-4-2-14(3-5-15)18(8-1-9-18)17(21)22-16-12-20-10-6-13(16)7-11-20;/h2-5,13,16H,1,6-12H2;1H
InChIKeySLFGUNCIGRDRLT-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride (CID 23295014) is 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride is Cl.O=C(OC1CN2CCC1CC2)C1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride?
The InChIKey is SLFGUNCIGRDRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2.ClH/c19-15-4-2-14(3-5-15)18(8-1-9-18)17(21)22-16-12-20-10-6-13(16)7-11-20;/h2-5,13,16H,1,6-12H2;1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride has a molecular weight of 400.74 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride is sourced from PubChem (CID 23295014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).