(1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride

C22H26ClNO3 — CID 70577900

IUPAC(1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1cccc(OCc3ccccc3)c1)[C@H](C(=O)O)C2.Cl
InChIInChI=1S/C22H25NO3.ClH/c1-23-17-10-11-20(23)21(19(13-17)22(24)25)16-8-5-9-18(12-16)26-14-15-6-3-2-4-7-15;/h2-9,12,17,19-21H,10-11,13-14H2,1H3,(H,24,25);1H/t17-,19+,20+,21-;/m0./s1
InChIKeyGVFMRAMETHUPCC-HZBDLVMKSA-N
MW387.91 g/mol
LogP4.34
Rot. Bonds5

About (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride

(1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride (PubChem CID 70577900) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
PubChem CID70577900
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1cccc(OCc3ccccc3)c1)[C@H](C(=O)O)C2.Cl
InChIInChI=1S/C22H25NO3.ClH/c1-23-17-10-11-20(23)21(19(13-17)22(24)25)16-8-5-9-18(12-16)26-14-15-6-3-2-4-7-15;/h2-9,12,17,19-21H,10-11,13-14H2,1H3,(H,24,25);1H/t17-,19+,20+,21-;/m0./s1
InChIKeyGVFMRAMETHUPCC-HZBDLVMKSA-N
XLogP4.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
CID 70577902
(1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 70607261
1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
CID 90680157
1-(3-methylcyclohexyl)-3-phenylmethoxybenzene
CID 174634961
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
3-(3-phenylmethoxyphenyl)cyclohexan-1-one
CID 18955612
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939444
1-[(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7262558
(2R)-1-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66700307
cyclopropyl-[(2S)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7301681

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride?
The IUPAC name of (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride (CID 70577900) is (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride?
The canonical SMILES for (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride is CN1[C@H]2CC[C@@H]1[C@@H](c1cccc(OCc3ccccc3)c1)[C@H](C(=O)O)C2.Cl.
What is the InChIKey of (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride?
The InChIKey is GVFMRAMETHUPCC-HZBDLVMKSA-N. The full InChI is InChI=1S/C22H25NO3.ClH/c1-23-17-10-11-20(23)21(19(13-17)22(24)25)16-8-5-9-18(12-16)26-14-15-6-3-2-4-7-15;/h2-9,12,17,19-21H,10-11,13-14H2,1H3,(H,24,25);1H/t17-,19+,20+,21-;/m0./s1.
What are the key properties of (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride?
(1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-8-methyl-2-(3-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70577900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).