(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride

C19H28ClNO3 — CID 2965278

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride
SMILESCCC(CO)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-3-19(13-21,14-7-5-4-6-8-14)18(22)23-17-11-15-9-10-16(12-17)20(15)2;/h4-8,15-17,21H,3,9-13H2,1-2H3;1H
InChIKeyKEYRIHOTIGZUSI-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.92
Rot. Bonds5

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride (PubChem CID 2965278) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride
PubChem CID2965278
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride
SMILESCCC(CO)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-3-19(13-21,14-7-5-4-6-8-14)18(22)23-17-11-15-9-10-16(12-17)20(15)2;/h4-8,15-17,21H,3,9-13H2,1-2H3;1H
InChIKeyKEYRIHOTIGZUSI-UHFFFAOYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride (CID 2965278) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride is CCC(CO)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride?
The InChIKey is KEYRIHOTIGZUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3.ClH/c1-3-19(13-21,14-7-5-4-6-8-14)18(22)23-17-11-15-9-10-16(12-17)20(15)2;/h4-8,15-17,21H,3,9-13H2,1-2H3;1H.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(hydroxymethyl)-2-phenylbutanoate;hydrochloride is sourced from PubChem (CID 2965278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).