(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride

C15H19Cl2NO2 — CID 2861856

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
SMILESCN1C2CCC1CC(OC(=O)c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C15H18ClNO2.ClH/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10;/h2-5,12-14H,6-9H2,1H3;1H
InChIKeyKSDJWXLHUJWGHI-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.54
Rot. Bonds2

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride (PubChem CID 2861856) has the molecular formula C15H19Cl2NO2 and a molecular weight of 316.23 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
PubChem CID2861856
Molecular FormulaC15H19Cl2NO2
Molecular Weight316.23 g/mol
Exact Mass315.08
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
SMILESCN1C2CCC1CC(OC(=O)c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C15H18ClNO2.ClH/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10;/h2-5,12-14H,6-9H2,1H3;1H
InChIKeyKSDJWXLHUJWGHI-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride (CID 2861856) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride is CN1C2CCC1CC(OC(=O)c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride?
The InChIKey is KSDJWXLHUJWGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2.ClH/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10;/h2-5,12-14H,6-9H2,1H3;1H.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride has a molecular weight of 316.23 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 2861856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).