(2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

C21H23Cl2NO2 — CID 162642478

IUPAC(2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(OC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)c([2H])c1[2H]
InChIInChI=1S/C21H22ClNO2.ClH/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14;/h2-10,16,18-20H,11-13H2,1H3;1H/t16-,18+,19+,20-;/m0./s1/i2D,3D,4D,5D,6D;
InChIKeyUVNAYBAOZUMARC-UTJWLZNHSA-N
MW397.36 g/mol
LogP4.93
Rot. Bonds3

About (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

(2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 162642478) has the molecular formula C21H23Cl2NO2 and a molecular weight of 397.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
PubChem CID162642478
Molecular FormulaC21H23Cl2NO2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Name(2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(OC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)c([2H])c1[2H]
InChIInChI=1S/C21H22ClNO2.ClH/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14;/h2-10,16,18-20H,11-13H2,1H3;1H/t16-,18+,19+,20-;/m0./s1/i2D,3D,4D,5D,6D;
InChIKeyUVNAYBAOZUMARC-UTJWLZNHSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 162642478) is (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is Cl.[2H]c1c([2H])c([2H])c(OC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)c([2H])c1[2H].
What is the InChIKey of (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is UVNAYBAOZUMARC-UTJWLZNHSA-N. The full InChI is InChI=1S/C21H22ClNO2.ClH/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14;/h2-10,16,18-20H,11-13H2,1H3;1H/t16-,18+,19+,20-;/m0./s1/i2D,3D,4D,5D,6D;.
What are the key properties of (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
(2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 397.36 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentadeuteriophenyl) (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 162642478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).