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

C19H26ClNO3 — CID 70344847

IUPAC(4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride
SMILESCOc1ccc(OC(=O)C2(C3CN4CCC3CC4)CCC2)cc1.Cl
InChIInChI=1S/C19H25NO3.ClH/c1-22-15-3-5-16(6-4-15)23-18(21)19(9-2-10-19)17-13-20-11-7-14(17)8-12-20;/h3-6,14,17H,2,7-13H2,1H3;1H
InChIKeySXKKBCCDPZANBP-UHFFFAOYSA-N
MW351.87 g/mol
LogP3.53
Rot. Bonds4

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

(4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride (PubChem CID 70344847) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride
PubChem CID70344847
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name(4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride
SMILESCOc1ccc(OC(=O)C2(C3CN4CCC3CC4)CCC2)cc1.Cl
InChIInChI=1S/C19H25NO3.ClH/c1-22-15-3-5-16(6-4-15)23-18(21)19(9-2-10-19)17-13-20-11-7-14(17)8-12-20;/h3-6,14,17H,2,7-13H2,1H3;1H
InChIKeySXKKBCCDPZANBP-UHFFFAOYSA-N
XLogP3.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride?
The IUPAC name of (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride (CID 70344847) is (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride.
What is the SMILES notation for (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride?
The canonical SMILES for (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride is COc1ccc(OC(=O)C2(C3CN4CCC3CC4)CCC2)cc1.Cl.
What is the InChIKey of (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride?
The InChIKey is SXKKBCCDPZANBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3.ClH/c1-22-15-3-5-16(6-4-15)23-18(21)19(9-2-10-19)17-13-20-11-7-14(17)8-12-20;/h3-6,14,17H,2,7-13H2,1H3;1H.
What are the key properties of (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride?
(4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride has a molecular weight of 351.87 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 1-(1-azabicyclo[2.2.2]octan-3-yl)cyclobutane-1-carboxylate;hydrochloride is sourced from PubChem (CID 70344847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).