(1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane

C17H23Cl2NO — CID 70249510

IUPAC(1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOCC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIInChI=1S/C17H23Cl2NO/c1-20-12-4-6-17(20)13(7-8-21-2)14(10-12)11-3-5-15(18)16(19)9-11/h3,5,9,12-14,17H,4,6-8,10H2,1-2H3/t12?,13-,14-,17-/m1/s1
InChIKeyHDFLFYKUVMBIBY-XOLBZYKYSA-N
MW328.28 g/mol
LogP4.60
Rot. Bonds4

About (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane

(1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 70249510) has the molecular formula C17H23Cl2NO and a molecular weight of 328.28 g/mol. Its IUPAC name is (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID70249510
Molecular FormulaC17H23Cl2NO
Molecular Weight328.28 g/mol
Exact Mass327.12
IUPAC Name(1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOCC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIInChI=1S/C17H23Cl2NO/c1-20-12-4-6-17(20)13(7-8-21-2)14(10-12)11-3-5-15(18)16(19)9-11/h3,5,9,12-14,17H,4,6-8,10H2,1-2H3/t12?,13-,14-,17-/m1/s1
InChIKeyHDFLFYKUVMBIBY-XOLBZYKYSA-N
XLogP4.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

(1S,2R,3R,5R)-2-[(R)-cyclopropyl(methoxy)methyl]-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 90779158
(2S,3R)-3-(3,4-dichlorophenyl)-N-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 11959202
(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-propyl-8-azabicyclo[3.2.1]octane
CID 101073081
(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10085686
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11421038
(1R,2S,3S,5S)-8-methyl-3-phenyl-2-propyl-8-azabicyclo[3.2.1]octane
CID 11776555
(E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine
CID 10150822
(Z)-but-2-enedioic acid;(E)-1-[(1R,2S,3R,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
CID 11954313
methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71752056
2-(6-chloro-3-pyridinyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 11601009
[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
CID 59919556
methyl (1S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10244732

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 70249510) is (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane is COCC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C.
What is the InChIKey of (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is HDFLFYKUVMBIBY-XOLBZYKYSA-N. The full InChI is InChI=1S/C17H23Cl2NO/c1-20-12-4-6-17(20)13(7-8-21-2)14(10-12)11-3-5-15(18)16(19)9-11/h3,5,9,12-14,17H,4,6-8,10H2,1-2H3/t12?,13-,14-,17-/m1/s1.
What are the key properties of (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 328.28 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 70249510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).